(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01481
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-
	Note 1	Processed by Kirsten Gasser
	Note 2	Impurity at ~7.25 (chloroform)

Sample description:

Compound	Type	Concentration
(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid	solute	100mM
Chloroform-d	solvent	100.0%
TMS	reference	0.05%

Show/Hide Spin System Matrix

Spin System Matrix

	23	24	25	26	27	28	29	30	31	32	33	34	35	36	37	38	39	40	41	42	43	44	45	46	47	48	49	50	51
23	0.975	0	0	7.55	7.55	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
24	0	0.975	-22.466	7.55	7.55	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
25	0	0	0.975	7.55	7.55	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
26	0	0	0	1.717	-15.084	7.474	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
27	0	0	0	0	1.717	7.474	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
28	0	0	0	0	0	5.377	14.63	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
29	0	0	0	0	0	0	5.377	5.937	5.251	2.505	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
30	0	0	0	0	0	0	0	2.815	-15.325	5.358	0	1.46	1.46	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
31	0	0	0	0	0	0	0	0	2.81	4.672	0	1.46	1.46	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
32	0	0	0	0	0	0	0	0	0	5.371	14.923	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
33	0	0	0	0	0	0	0	0	0	0	5.369	2.712	2.712	1.26	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
34	0	0	0	0	0	0	0	0	0	0	0	2.85	-9.84	2.739	0	1.777	1.777	0	0	0	0	0	0	0	0	0	0	0	0
35	0	0	0	0	0	0	0	0	0	0	0	0	2.85	2.739	0	1.777	1.777	0	0	0	0	0	0	0	0	0	0	0	0
36	0	0	0	0	0	0	0	0	0	0	0	0	0	5.382	14.961	0	0	0	0	0	0	0	0	0	0	0	0	0	0
37	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5.382	7.151	7.151	0.295	0	0	0	0	0	0	0	0	0	0	0
38	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.843	-13.531	7.151	0	1.36	1.36	0	0	0	0	0	0	0	0
39	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.843	7.151	0	1.36	1.36	0	0	0	0	0	0	0	0
40	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5.391	12.839	0	0	0	0	0	0	0	0	0	0
41	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5.391	2.731	2.902	1.446	0	0	0	0	0	0	0
42	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.806	-9.647	1.905	0	0	0	0	0	0	0
43	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.842	2.076	0	0	0	0	0	0	0
44	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5.368	13.065	0	0	0	0	0	0
45	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5.413	7.116	7.116	0	0	0	0
46	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.134	-15.464	6.861	7.575	0	0
47	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.134	6.823	6.861	0	0
48	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.079	-4.73	7.944	10.018
49	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.079	5.268	7.944
50	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.368	-14.675
51	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.368

Spectra

Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale

PPM	Amplitude	Peak Type
0.959525	0.4933	standard
0.974647	1.00134	standard
0.98286	0.0496585	standard
0.989771	0.50832	standard
1.68777	0.119303	standard
1.70273	0.383777	standard
1.71731	0.488705	standard
1.73152	0.37869	standard
1.74649	0.112449	standard
2.03632	0.00200935	standard
2.04564	0.0214979	standard
2.05015	0.0244437	standard
2.06194	0.0875474	standard
2.06434	0.0713505	standard
2.07597	0.120474	standard
2.07827	0.139061	standard
2.08445	0.0416441	standard
2.08677	0.0485243	standard
2.09154	0.110816	standard
2.09836	0.0435189	standard
2.1044	0.0595285	standard
2.10546	0.0598182	standard
2.11398	0.102035	standard
2.11528	0.10279	standard
2.12237	0.0707966	standard
2.12768	0.22361	standard
2.14103	0.188944	standard
2.14822	0.0199254	standard
2.15443	0.0562678	standard
2.1582	0.044639	standard
2.17753	0.001887	standard
2.31923	0.00237192	standard
2.32372	0.00256702	standard
2.35297	0.258062	standard
2.36792	0.428797	standard
2.38313	0.229796	standard
2.402	0.00335112	standard
2.41327	0.00250625	standard
2.80168	0.263235	standard
2.81263	0.517332	standard
2.82289	0.327279	standard
2.83127	0.296371	standard
2.84647	0.505161	standard
5.33343	0.01116	standard
5.34703	0.065719	standard
5.37003	0.639104	standard
5.377	0.990984	standard
5.38175	0.892941	standard
5.39061	0.757477	standard
5.40357	0.328475	standard
5.41703	0.112805	standard
5.42944	0.0707734	standard
5.4437	0.0459826	standard
0.577505	0.00351412	standard
0.713142	0.03687	standard
0.776605	0.074193	standard
0.814659	0.0558864	standard
0.879081	0.050068	standard
0.972699	0.250907	standard
1.03862	0.0446081	standard
1.12529	0.143747	standard
1.38072	0.0362292	standard
1.42416	0.0362401	standard
1.46393	0.0394551	standard
1.55005	0.104804	standard
1.58782	0.0655742	standard
1.63027	0.0366581	standard
1.66092	0.0409571	standard
1.72238	0.120771	standard
1.75339	0.090884	standard
1.83072	0.0406243	standard
1.92455	0.101937	standard
1.97405	0.0710101	standard
2.05022	0.229174	standard
2.07924	0.246399	standard
2.11008	0.288915	standard
2.1648	0.378339	standard
2.23248	0.345599	standard
2.36563	0.242987	standard
2.46641	0.0455841	standard
2.53425	0.0562053	standard
2.67262	0.197026	standard
2.83538	0.66966	standard
3.01243	0.138012	standard
5.22086	0.26888	standard
5.38482	1.0	standard
5.56241	0.245924	standard
5.88566	0.00956913	standard
0.730649	0.00309113	standard
0.77429	0.00272613	standard
0.817595	0.06019	standard
0.843037	0.109288	standard
0.973063	0.292643	standard
1.03009	0.0404161	standard
1.08542	0.170946	standard
1.48094	0.03705	standard
1.5051	0.0372425	standard
1.53657	0.028554	standard
1.56401	0.0300733	standard
1.60334	0.115367	standard
1.64351	0.049944	standard
1.72033	0.143057	standard
1.84649	0.102361	standard
1.88019	0.053348	standard
1.92505	0.0255584	standard
1.96433	0.0643512	standard
1.98942	0.0703414	standard
2.02002	0.070183	standard
2.09073	0.256331	standard
2.12261	0.227431	standard
2.15041	0.38782	standard
2.18718	0.236799	standard
2.25843	0.173704	standard
2.28229	0.175698	standard
2.30915	0.079925	standard
2.36713	0.235836	standard
2.47777	0.06368	standard
2.53872	0.0281871	standard
2.55097	0.029407	standard
2.58256	0.0252941	standard
2.72489	0.205777	standard
2.83574	0.658935	standard
5.02581	0.00640513	standard
5.27808	0.298182	standard
5.38496	1.0	standard
5.50469	0.257974	standard
5.72557	0.0100171	standard
0.800972	0.00389613	standard
0.827355	0.00208113	standard
0.876605	0.156018	standard
0.972965	0.385314	standard
1.01958	0.0439561	standard
1.0611	0.219711	standard
1.53735	0.0455564	standard
1.55142	0.0457881	standard
1.57915	0.027068	standard
1.59532	0.028958	standard
1.63199	0.159079	standard
1.7197	0.188477	standard
1.81277	0.129643	standard
1.83124	0.0774204	standard
1.86256	0.00461913	standard
1.90008	0.0426632	standard
1.91622	0.0380696	standard
1.94747	0.0189444	standard
1.96934	0.026201	standard
1.99165	0.032663	standard
2.04006	0.071129	standard
2.06803	0.132076	standard
2.104	0.243642	standard
2.14817	0.327182	standard
2.17851	0.166854	standard
2.22982	0.0525041	standard
2.24879	0.0482665	standard
2.26516	0.0397514	standard
2.2951	0.152686	standard
2.31654	0.0824404	standard
2.33298	0.0853613	standard
2.36647	0.263711	standard
2.41458	0.035988	standard
2.4495	0.068147	standard
2.47522	0.0391894	standard
2.49757	0.0276662	standard
2.50995	0.0234813	standard
2.52771	0.0164313	standard
2.55488	0.0109451	standard
2.75053	0.220493	standard
2.83664	0.65107	standard
5.11082	0.00646713	standard
5.30508	0.332081	standard
5.38507	1.0	standard
5.4751	0.273498	standard
5.6124	0.0100521	standard
5.64394	0.0118551	standard
0.823189	0.00410512	standard
0.844812	0.00196513	standard
0.887845	0.169652	standard
0.97285	0.410425	standard
1.01551	0.0433074	standard
1.05244	0.23055	standard
1.5568	0.0475011	standard
1.56765	0.0477931	standard
1.59407	0.0253873	standard
1.60676	0.0273714	standard
1.6409	0.171772	standard
1.72115	0.201625	standard
1.80149	0.139711	standard
1.84659	0.00661512	standard
1.87936	0.0326181	standard
1.89277	0.031756	standard
1.92009	0.0194301	standard
1.96499	0.0198181	standard
1.98302	0.029095	standard
1.99914	0.0343024	standard
2.02235	0.0384274	standard
2.04472	0.087017	standard
2.06961	0.154233	standard
2.08239	0.155301	standard
2.10333	0.258855	standard
2.14453	0.330521	standard
2.17538	0.17843	standard
2.20545	0.0413072	standard
2.21896	0.0451401	standard
2.23709	0.0404975	standard
2.29333	0.166916	standard
2.32194	0.066649	standard
2.33438	0.0847981	standard
2.36654	0.282735	standard
2.44072	0.0691074	standard
2.44484	0.069226	standard
2.48099	0.0290515	standard
2.48828	0.02701	standard
2.50802	0.015088	standard
2.59039	0.00911213	standard
2.75983	0.225726	standard
2.83733	0.646898	standard
5.14037	0.00656912	standard
5.31392	0.344144	standard
5.38503	1.0	standard
5.46487	0.277632	standard
5.61677	0.0125241	standard
0.840349	0.00438012	standard
0.858797	0.00183412	standard
0.896662	0.18302	standard
0.972741	0.435941	standard
1.01217	0.042943	standard
1.04541	0.240705	standard
1.57266	0.0503856	standard
1.58107	0.0506685	standard
1.60632	0.024591	standard
1.61636	0.0265141	standard
1.64806	0.185303	standard
1.67946	0.0340181	standard
1.72338	0.22372	standard
1.79267	0.151453	standard
1.86369	0.0372361	standard
1.87396	0.0373128	standard
1.90571	0.00387012	standard
1.91553	0.00313313	standard
1.93651	0.019682	standard
1.94722	0.014523	standard
1.97858	0.0220842	standard
2.00501	0.0382022	standard
2.02964	0.036667	standard
2.0505	0.0909333	standard
2.07741	0.167126	standard
2.10065	0.26364	standard
2.14092	0.307416	standard
2.17031	0.183822	standard
2.1957	0.0402961	standard
2.21008	0.0420891	standard
2.22558	0.0347934	standard
2.29855	0.141584	standard
2.30578	0.128073	standard
2.32479	0.0684625	standard
2.3353	0.089808	standard
2.36644	0.280603	standard
2.4381	0.083743	standard
2.4681	0.0317706	standard
2.49131	0.0144873	standard
2.55052	0.00655613	standard
2.58156	0.00757212	standard
2.59575	0.00783112	standard
2.768	0.229614	standard
2.83821	0.644628	standard
5.16418	0.00678812	standard
5.32093	0.354466	standard
5.38489	1.0	standard
5.4565	0.281393	standard
5.59499	0.013328	standard
0.912854	0.00733513	standard
0.936267	0.30506	standard
0.973881	0.675599	standard
0.994683	0.04437	standard
1.01146	0.344213	standard
1.64508	0.0766886	standard
1.6632	0.0240946	standard
1.68173	0.256781	standard
1.69924	0.035041	standard
1.71862	0.342183	standard
1.75408	0.233739	standard
1.79164	0.0651041	standard
1.96145	0.00185912	standard
1.98832	0.0116916	standard
2.0082	0.0149803	standard
2.01613	0.0192366	standard
2.02275	0.0196645	standard
2.03666	0.0369546	standard
2.04296	0.0625325	standard
2.07902	0.120181	standard
2.08485	0.104594	standard
2.09796	0.160242	standard
2.11582	0.295529	standard
2.12568	0.200006	standard
2.15135	0.140197	standard
2.16858	0.0203073	standard
2.18267	0.0333234	standard
2.19879	0.0151048	standard
2.20223	0.015459	standard
2.23709	0.00314712	standard
2.24585	0.00361404	standard
2.26861	0.00703825	standard
2.27746	0.00725275	standard
2.28182	0.00682037	standard
2.29054	0.00951678	standard
2.31237	0.0130941	standard
2.33235	0.147376	standard
2.3412	0.108787	standard
2.36684	0.32098	standard
2.3866	0.0509	standard
2.40326	0.14304	standard
2.41251	0.0694463	standard
2.44804	0.00571013	standard
2.45947	0.00344125	standard
2.47778	0.00334904	standard
2.48535	0.00296713	standard
2.49259	0.00289512	standard
2.81495	0.527459	standard
2.84083	0.636751	standard
5.27021	0.00825113	standard
5.34971	0.365616	standard
5.38165	1.0	standard
5.41561	0.317447	standard
5.46219	0.035536	standard
5.49823	0.0237046	standard
0.935146	0.00935412	standard
0.949262	0.371825	standard
0.974383	0.790187	standard
0.988242	0.0446864	standard
0.999503	0.400748	standard
1.66866	0.0908818	standard
1.68077	0.0232933	standard
1.69339	0.297734	standard
1.7177	0.386371	standard
1.74149	0.283425	standard
1.76644	0.0819993	standard
2.00514	0.001732	standard
2.02101	0.017434	standard
2.03113	0.0201651	standard
2.04088	0.0263895	standard
2.04662	0.0411139	standard
2.05033	0.0562818	standard
2.05479	0.0618089	standard
2.06214	0.0507129	standard
2.07787	0.140078	standard
2.0943	0.113322	standard
2.09749	0.101302	standard
2.10404	0.204923	standard
2.10942	0.124995	standard
2.11557	0.144557	standard
2.12204	0.231748	standard
2.13031	0.109558	standard
2.14571	0.148354	standard
2.16012	0.0187308	standard
2.16742	0.0329281	standard
2.17714	0.0241511	standard
2.1992	0.00231612	standard
2.26189	0.00151913	standard
2.29132	0.00330913	standard
2.29528	0.00404413	standard
2.30852	0.00714845	standard
2.31897	0.005226	standard
2.34326	0.191535	standard
2.35221	0.0701073	standard
2.36749	0.356008	standard
2.3926	0.188125	standard
2.42075	0.00484213	standard
2.44327	0.00302604	standard
2.79487	0.212476	standard
2.81439	0.499006	standard
2.83115	0.452308	standard
2.83497	0.453525	standard
2.8449	0.505433	standard
5.30611	0.00871225	standard
5.36	0.387225	standard
5.38128	1.00002	standard
5.39049	0.825549	standard
5.39973	0.504477	standard
5.44331	0.0477837	standard
5.46713	0.0316332	standard
0.955698	0.448903	standard
0.974562	0.9331	standard
0.984881	0.0479246	standard
0.99344	0.47035	standard
1.68059	0.108375	standard
1.69924	0.35126	standard
1.71735	0.449946	standard
1.73524	0.341175	standard
1.75397	0.0990588	standard
2.02491	0.00200822	standard
2.03653	0.0198791	standard
2.04297	0.0223646	standard
2.0525	0.0275566	standard
2.05762	0.0710152	standard
2.06075	0.0649783	standard
2.07031	0.057725	standard
2.07455	0.0949436	standard
2.07787	0.137505	standard
2.08185	0.0721211	standard
2.09298	0.102209	standard
2.09767	0.112041	standard
2.10967	0.151122	standard
2.11872	0.0923587	standard
2.12117	0.103337	standard
2.12573	0.204811	standard
2.1296	0.137894	standard
2.14295	0.170819	standard
2.15089	0.0262301	standard
2.15935	0.0460476	standard
2.16506	0.0355753	standard
2.30278	0.00223413	standard
2.31673	0.00451736	standard
2.32041	0.00301325	standard
2.34933	0.238458	standard
2.36786	0.431163	standard
2.38674	0.228537	standard
2.40167	0.00690837	standard
2.41672	0.00294775	standard
2.42473	0.00262812	standard
2.79911	0.242859	standard
2.81323	0.494969	standard
2.826	0.440419	standard
2.84602	0.519714	standard
5.32347	0.0102394	standard
5.37622	0.907908	standard
5.38195	1.0	standard
5.39014	0.782768	standard
5.39806	0.496873	standard
5.40722	0.221289	standard
5.41893	0.114333	standard
5.43444	0.0597808	standard
5.45227	0.0397772	standard
0.959525	0.493296	standard
0.974647	1.00134	standard
0.982857	0.0495333	standard
0.989771	0.508302	standard
1.68777	0.117466	standard
1.70274	0.377693	standard
1.71734	0.483156	standard
1.7315	0.37336	standard
1.74649	0.110707	standard
2.03632	0.00199735	standard
2.04564	0.0214169	standard
2.05015	0.0243508	standard
2.06197	0.0862274	standard
2.06433	0.0714953	standard
2.07597	0.120024	standard
2.07827	0.13855	standard
2.08445	0.0414751	standard
2.08677	0.0483354	standard
2.09154	0.110393	standard
2.09834	0.0434896	standard
2.1044	0.059349	standard
2.10546	0.0596387	standard
2.11398	0.101642	standard
2.11529	0.102428	standard
2.12237	0.0705167	standard
2.12768	0.222957	standard
2.14103	0.188421	standard
2.14822	0.0198495	standard
2.15442	0.0560789	standard
2.15819	0.0444886	standard
2.17753	0.001873	standard
2.31922	0.00235613	standard
2.32372	0.00255103	standard
2.35302	0.258615	standard
2.36792	0.42743	standard
2.38313	0.229061	standard
2.402	0.00333206	standard
2.41323	0.00248456	standard
2.80169	0.261147	standard
2.81263	0.513291	standard
2.82288	0.324604	standard
2.83128	0.29423	standard
2.84647	0.501586	standard
5.33349	0.011109	standard
5.34689	0.065281	standard
5.37003	0.634494	standard
5.377	0.983616	standard
5.38175	0.886264	standard
5.39061	0.75201	standard
5.40357	0.326119	standard
5.41702	0.112057	standard
5.42944	0.0702554	standard
5.44369	0.0456434	standard
0.962102	0.498752	standard
0.974697	1.0	standard
0.987291	0.503024	standard
1.69261	0.113711	standard
1.70512	0.369665	standard
1.71692	0.475626	standard
1.72907	0.369851	standard
1.7415	0.110897	standard
2.04378	0.00152487	standard
2.05159	0.00938566	standard
2.05493	0.01042	standard
2.06498	0.0386634	standard
2.06672	0.0301135	standard
2.0769	0.0539107	standard
2.07854	0.0561772	standard
2.0838	0.013479	standard
2.08994	0.0455561	standard
2.0954	0.013628	standard
2.10084	0.0203574	standard
2.10197	0.0205592	standard
2.10754	0.00733956	standard
2.11711	0.0388588	standard
2.11822	0.0372554	standard
2.1231	0.0232623	standard
2.12462	0.0227343	standard
2.12852	0.0908067	standard
2.13983	0.0776005	standard
2.15114	0.023703	standard
2.15375	0.0202396	standard
2.33112	0.00167338	standard
2.35532	0.107028	standard
2.36786	0.165546	standard
2.38061	0.0895641	standard
2.40559	0.00165533	standard
2.80344	0.256722	standard
2.81238	0.495277	standard
2.82045	0.257247	standard
2.83385	0.25341	standard
2.84704	0.463604	standard
5.33973	0.0113426	standard
5.35098	0.0668291	standard
5.37049	0.644744	standard
5.37721	0.847104	standard
5.38172	0.774519	standard
5.38607	0.54829	standard
5.39098	0.711584	standard
5.40394	0.255642	standard
5.41588	0.104361	standard
5.42623	0.0738662	standard
5.4381	0.0470293	standard
0.963964	0.500164	standard
0.974734	1.00155	standard
0.985506	0.499457	standard
1.69604	0.114523	standard
1.70676	0.371257	standard
1.71685	0.475023	standard
1.71716	0.474822	standard
1.72729	0.370383	standard
1.73797	0.112077	standard
2.04908	0.001386	standard
2.05576	0.00863274	standard
2.05841	0.00942405	standard
2.06717	0.0366872	standard
2.06843	0.0285271	standard
2.07762	0.0521176	standard
2.0785	0.053158	standard
2.08329	0.0106376	standard
2.08851	0.043149	standard
2.09304	0.0105804	standard
2.09813	0.0169614	standard
2.09912	0.0171262	standard
2.10411	0.00524677	standard
2.10912	0.00215213	standard
2.1193	0.0347086	standard
2.12024	0.0333227	standard
2.1244	0.0180223	standard
2.12558	0.0178475	standard
2.12918	0.0830483	standard
2.13896	0.0711703	standard
2.14422	0.00252618	standard
2.14874	0.0219561	standard
2.15066	0.0197803	standard
2.33618	0.00149063	standard
2.35698	0.0971972	standard
2.36786	0.143726	standard
2.37884	0.0789027	standard
2.40015	0.00143687	standard
2.8048	0.252335	standard
2.81231	0.480162	standard
2.81936	0.235464	standard
2.83496	0.239971	standard
2.8476	0.446094	standard
5.33875	0.00764813	standard
5.34393	0.0113746	standard
5.35359	0.0681423	standard
5.37056	0.58621	standard
5.37679	0.732129	standard
5.38192	0.752479	standard
5.38601	0.467815	standard
5.39096	0.648731	standard
5.40071	0.180447	standard
5.4053	0.18821	standard
5.41511	0.101366	standard
5.42405	0.0777316	standard
5.43422	0.0482787	standard
0.96468	0.503343	standard
0.974746	1.00312	standard
0.984812	0.506826	standard
1.69745	0.113321	standard
1.70741	0.374084	standard
1.71679	0.470856	standard
1.71723	0.47118	standard
1.7266	0.374068	standard
1.73656	0.113342	standard
2.05118	0.0013461	standard
2.05744	0.00873227	standard
2.05979	0.00944801	standard
2.06805	0.0375685	standard
2.06919	0.0291378	standard
2.07789	0.0534241	standard
2.07857	0.0541813	standard
2.08308	0.0100456	standard
2.08797	0.0428135	standard
2.0922	0.0099767	standard
2.09708	0.0170833	standard
2.0978	0.0172164	standard
2.10259	0.00483854	standard
2.10729	0.00180004	standard
2.1202	0.03466	standard
2.12104	0.0332279	standard
2.12495	0.0169333	standard
2.12601	0.0167774	standard
2.12946	0.0848298	standard
2.13864	0.0727201	standard
2.14351	0.00213401	standard
2.14778	0.0225541	standard
2.14941	0.0205368	standard
2.33821	0.001425	standard
2.35765	0.0970233	standard
2.36784	0.141723	standard
2.37805	0.0779413	standard
2.39797	0.001369	standard
2.80548	0.2515	standard
2.81227	0.474889	standard
2.81884	0.22739	standard
2.83532	0.232189	standard
2.84792	0.437929	standard
5.34038	0.007162	standard
5.34568	0.0110195	standard
5.3546	0.0601689	standard
5.37028	0.569278	standard
5.37671	0.669486	standard
5.38203	0.774821	standard
5.38671	0.436235	standard
5.39088	0.660025	standard
5.39988	0.173348	standard
5.4057	0.175236	standard
5.41479	0.103311	standard
5.42322	0.0840102	standard
5.43271	0.0498176	standard
0.965297	0.498348	standard
0.974746	1.00353	standard
0.984194	0.501551	standard
1.69862	0.113903	standard
1.70799	0.374601	standard
1.71681	0.472804	standard
1.71725	0.47559	standard
1.72598	0.376654	standard
1.73539	0.113892	standard
2.05298	0.00133837	standard
2.05883	0.00937394	standard
2.06098	0.0100991	standard
2.0688	0.0410367	standard
2.07798	0.0591176	standard
2.08289	0.0102413	standard
2.08743	0.0475154	standard
2.09149	0.0100767	standard
2.09609	0.0180413	standard
2.09671	0.0181593	standard
2.10128	0.00465849	standard
2.10573	0.00163604	standard
2.12103	0.0371004	standard
2.12182	0.0361658	standard
2.12549	0.0171659	standard
2.12644	0.0173407	standard
2.12975	0.0919094	standard
2.13834	0.0790304	standard
2.14289	0.00211304	standard
2.14691	0.0244933	standard
2.14838	0.0226061	standard
2.34	0.001407	standard
2.35825	0.103082	standard
2.36781	0.150431	standard
2.37231	0.00957104	standard
2.37744	0.0837495	standard
2.39609	0.00134012	standard
2.8122	0.476569	standard
2.81848	0.223539	standard
2.83572	0.226903	standard
2.8372	0.225625	standard
2.84817	0.426622	standard
5.34227	0.007226	standard
5.34734	0.0117402	standard
5.35553	0.0691058	standard
5.35893	0.09987	standard
5.37032	0.56351	standard
5.37647	0.659722	standard
5.38214	0.758932	standard
5.3868	0.400466	standard
5.39075	0.621964	standard
5.39734	0.168335	standard
5.39908	0.172713	standard
5.40617	0.167982	standard
5.41472	0.0973179	standard
5.42238	0.080053	standard
5.43128	0.048766	standard
0.966366	0.504922	standard
0.974746	1.00441	standard
0.983126	0.50492	standard
1.70068	0.11317	standard
1.709	0.37602	standard
1.71683	0.478709	standard
1.71716	0.479354	standard
1.72496	0.376954	standard
1.73329	0.114712	standard
2.05598	0.00130012	standard
2.06121	0.00998718	standard
2.06296	0.0107825	standard
2.07009	0.044094	standard
2.07846	0.0649341	standard
2.08647	0.0515173	standard
2.09023	0.00945532	standard
2.09456	0.0188968	standard
2.09487	0.0189742	standard
2.09901	0.00416612	standard
2.1224	0.0386218	standard
2.12296	0.0374646	standard
2.12636	0.0161677	standard
2.12713	0.0164179	standard
2.13019	0.10015	standard
2.13789	0.0869339	standard
2.14552	0.0265749	standard
2.1466	0.0253977	standard
2.34301	0.00133216	standard
2.35924	0.105833	standard
2.36778	0.155847	standard
2.37224	0.00950801	standard
2.37635	0.0874364	standard
2.39289	0.00126347	standard
2.81202	0.456829	standard
2.81779	0.210308	standard
2.83632	0.219273	standard
2.84941	0.431312	standard
5.34517	0.00689913	standard
5.35003	0.0118723	standard
5.35698	0.0711292	standard
5.35987	0.10214	standard
5.37036	0.546604	standard
5.37636	0.612191	standard
5.38216	0.716202	standard
5.39073	0.556853	standard
5.39866	0.203322	standard
5.40676	0.161732	standard
5.41437	0.0963911	standard
5.42121	0.0846117	standard
5.42912	0.0507072	standard
0.966838	0.508151	standard
0.974746	1.00488	standard
0.98273	0.504824	standard
1.70152	0.114815	standard
1.7094	0.376378	standard
1.71685	0.48096	standard
1.7171	0.481909	standard
1.72451	0.377829	standard
1.7324	0.114828	standard
2.05727	0.00132584	standard
2.06221	0.0109442	standard
2.06385	0.0117919	standard
2.07062	0.0489098	standard
2.07865	0.0725962	standard
2.08617	0.0565833	standard
2.08965	0.00997504	standard
2.09371	0.0198424	standard
2.09411	0.019837	standard
2.09802	0.0041687	standard
2.10775	0.00110813	standard
2.12299	0.0426846	standard
2.12344	0.0418254	standard
2.12676	0.0170591	standard
2.12738	0.0173799	standard
2.13036	0.110307	standard
2.13767	0.0963052	standard
2.14492	0.0295354	standard
2.14588	0.0286194	standard
2.34429	0.0013355	standard
2.35966	0.113454	standard
2.36391	0.0105261	standard
2.36777	0.167893	standard
2.37587	0.0932969	standard
2.39158	0.00125301	standard
2.81197	0.453986	standard
2.81752	0.208695	standard
2.83658	0.213878	standard
2.8494	0.425814	standard
5.34638	0.00672962	standard
5.3511	0.0118391	standard
5.35766	0.0715268	standard
5.36037	0.102485	standard
5.37038	0.533788	standard
5.37624	0.595022	standard
5.3821	0.689444	standard
5.3908	0.536124	standard
5.39835	0.169423	standard
5.40703	0.159838	standard
5.41424	0.0972259	standard
5.42074	0.0871418	standard
5.42823	0.0517236	standard
0.967234	0.50867	standard
0.974746	1.00537	standard
0.982333	0.505	standard
1.70229	0.114918	standard
1.70976	0.380571	standard
1.71676	0.478897	standard
1.7171	0.477675	standard
1.72414	0.378233	standard
1.73163	0.114917	standard
2.05837	0.00159389	standard
2.0631	0.0160494	standard
2.06454	0.0171991	standard
2.0711	0.0722919	standard
2.0786	0.109914	standard
2.08582	0.0854946	standard
2.08923	0.0136776	standard
2.09322	0.03149	standard
2.09699	0.005567	standard
2.12356	0.0638757	standard
2.12718	0.0241736	standard
2.12758	0.0244664	standard
2.13055	0.166731	standard
2.1375	0.145219	standard
2.14436	0.0440608	standard
2.14519	0.0421283	standard
2.34545	0.00156904	standard
2.36003	0.163683	standard
2.36385	0.0147525	standard
2.36778	0.243665	standard
2.37547	0.137435	standard
2.39033	0.00144175	standard
2.81193	0.438337	standard
2.81711	0.201408	standard
2.83689	0.214374	standard
2.84903	0.432817	standard
5.34751	0.00654002	standard
5.35206	0.0117745	standard
5.35818	0.0726571	standard
5.36077	0.103721	standard
5.37019	0.522458	standard
5.37615	0.582669	standard
5.38206	0.667929	standard
5.38414	0.454532	standard
5.39084	0.517469	standard
5.39777	0.152398	standard
5.3999	0.110158	standard
5.40726	0.158164	standard
5.41408	0.0977972	standard
5.4203	0.0888866	standard
5.42741	0.0523321	standard
0.967929	0.509126	standard
0.974746	1.0064	standard
0.981639	0.504728	standard
1.70359	0.115012	standard
1.71042	0.376274	standard
1.71679	0.470452	standard
1.71717	0.473653	standard
1.72351	0.380885	standard
1.73033	0.115037	standard
2.06037	0.0018942	standard
2.06469	0.0213582	standard
2.06593	0.0227559	standard
2.0719	0.0947812	standard
2.07869	0.153106	standard
2.0852	0.115375	standard
2.08829	0.0168532	standard
2.09198	0.0417399	standard
2.0953	0.00635101	standard
2.12454	0.0871942	standard
2.12801	0.0305835	standard
2.13089	0.226105	standard
2.13723	0.199266	standard
2.14347	0.0611959	standard
2.14402	0.0595697	standard
2.3474	0.00176112	standard
2.36069	0.212479	standard
2.36773	0.315503	standard
2.37478	0.182406	standard
2.38828	0.00162372	standard
2.80226	0.116579	standard
2.80347	0.116738	standard
2.81197	0.412183	standard
2.81661	0.191036	standard
2.8267	0.023525	standard
2.83729	0.216143	standard
2.84894	0.437688	standard
2.84949	0.437918	standard
5.34946	0.00626888	standard
5.35367	0.01172	standard
5.35922	0.0736812	standard
5.36146	0.106074	standard
5.36993	0.530354	standard
5.37622	0.564968	standard
5.382	0.63855	standard
5.38431	0.438513	standard
5.38844	0.334705	standard
5.39089	0.496518	standard
5.39709	0.142778	standard
5.4012	0.0872939	standard
5.40771	0.154003	standard
5.41391	0.0967272	standard
5.41953	0.0914696	standard
5.426	0.0532123	standard
0.968968	0.500765	standard
0.974796	1.0	standard
0.980571	0.500895	standard
1.70564	0.114299	standard
1.71143	0.379232	standard
1.71684	0.482798	standard
1.71706	0.482388	standard
1.72247	0.376713	standard
1.72827	0.114281	standard
2.06335	0.00361647	standard
2.06697	0.048775	standard
2.06791	0.0513512	standard
2.07312	0.223764	standard
2.07881	0.3593	standard
2.08433	0.257846	standard
2.09014	0.090975	standard
2.09287	0.0114379	standard
2.12597	0.189854	standard
2.12888	0.0604664	standard
2.13135	0.519411	standard
2.1368	0.46862	standard
2.142	0.140948	standard
2.14237	0.139291	standard
2.35048	0.00291833	standard
2.36176	0.455724	standard
2.36772	0.68135	standard
2.37367	0.398019	standard
2.38511	0.0027955	standard
2.80284	0.11195	standard
2.81183	0.356513	standard
2.81576	0.174419	standard
2.82394	0.0195473	standard
2.82989	0.0169	standard
2.83774	0.213626	standard
2.84419	0.293747	standard
2.84894	0.428769	standard
5.35243	0.005562	standard
5.35626	0.0116081	standard
5.36251	0.104711	standard
5.37014	0.515797	standard
5.37235	0.413725	standard
5.37674	0.531523	standard
5.38207	0.596544	standard
5.38741	0.228146	standard
5.39091	0.475799	standard
5.39613	0.136011	standard
5.40296	0.075053	standard
5.40843	0.146692	standard
5.41366	0.0954933	standard
5.41844	0.0945149	standard
5.42391	0.0537493	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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