(2E)-3,7-dimethylocta-2,6-dien-1-ol

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01898
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+
	Note 1	Processed by Tevin Li

Sample description:

Compound	Type	Concentration
(2E)-3,7-dimethylocta-2,6-dien-1-ol	solute	100mM
Chloroform-d	solvent	100.0%
TMS	reference	0.05%

Show/Hide Spin System Matrix

Spin System Matrix

	12	13	14	15	16	17	18	19	20	21	22	23	24	25	26	27	28
12	1.684	-12.4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
13	0	1.684	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
14	0	0	1.687	0	0	0	0	0	0	0	0	0	0	0	0	0	0
15	0	0	0	1.608	0	0	0	0	0	0	0	0	0	0	0	0	0
16	0	0	0	0	1.608	-12.4	0	0	0	0	0	0	0	0	0	0	0
17	0	0	0	0	0	1.608	0	0	0	0	0	0	0	0	0	0	0
18	0	0	0	0	0	0	1.688	-12.4	0	0	0	0	0	0	0	0	0
19	0	0	0	0	0	0	0	1.678	0	0	0	0	0	0	0	0	0
20	0	0	0	0	0	0	0	0	1.689	0	0	0	0	0	0	0	0
21	0	0	0	0	0	0	0	0	0	2.103	-13.932	10.943	9.123	3.339	0	0	0
22	0	0	0	0	0	0	0	0	0	0	2.109	3.521	8.215	9.57	0	0	0
23	0	0	0	0	0	0	0	0	0	0	0	5.097	0	0	0	0	0
24	0	0	0	0	0	0	0	0	0	0	0	0	2.034	-12.989	0	0	0
25	0	0	0	0	0	0	0	0	0	0	0	0	0	2.036	0	0	0
26	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5.421	6.679	6.549
27	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.164	-13.384
28	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.153

Spectra

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

PPM	Amplitude	Peak Type
1.6082	0.59478	standard
1.65744	0.0274667	standard
1.68387	1.0	standard
1.70883	0.0294233	standard
2.01665	0.060215	standard
2.0207	0.0701848	standard
2.03287	0.154616	standard
2.03681	0.106704	standard
2.04758	0.169852	standard
2.06206	0.0149601	standard
2.06699	0.0111169	standard
2.07056	0.0107938	standard
2.08564	0.088813	standard
2.09982	0.156359	standard
2.10991	0.0866622	standard
2.11614	0.0987372	standard
2.12769	0.041942	standard
2.13058	0.0381797	standard
2.14668	0.00405801	standard
4.12412	0.00784657	standard
4.13767	0.0131153	standard
4.15197	0.246589	standard
4.16507	0.251168	standard
4.17937	0.0127712	standard
4.19284	0.00814627	standard
5.06418	0.00313323	standard
5.08273	0.079656	standard
5.09685	0.0955337	standard
5.11128	0.0678794	standard
5.40774	0.0836315	standard
5.42092	0.162937	standard
5.4342	0.0835794	standard
1.61744	0.506621	standard
1.68417	1.0	standard
2.02495	0.387196	standard
2.11196	0.266498	standard
2.3573	0.0168451	standard
2.5045	0.00713313	standard
4.07112	0.162432	standard
4.23548	0.216426	standard
4.61994	0.00301612	standard
4.86235	0.0128771	standard
4.92742	0.0264271	standard
4.99665	0.0290451	standard
5.04049	0.0355591	standard
5.10159	0.0499531	standard
5.20276	0.0407501	standard
5.26872	0.0829383	standard
5.43044	0.083434	standard
5.59604	0.0401491	standard
1.60977	0.449128	standard
1.68466	1.0	standard
1.93289	0.0306571	standard
2.04083	0.431933	standard
2.09858	0.226029	standard
2.27562	0.016641	standard
2.36663	0.00737012	standard
4.10124	0.185544	standard
4.21116	0.222339	standard
4.91939	0.00875712	standard
4.9852	0.031008	standard
5.02661	0.0316051	standard
5.03702	0.0316081	standard
5.09772	0.0532613	standard
5.14394	0.0349681	standard
5.21774	0.0265571	standard
5.31569	0.065172	standard
5.42557	0.095719	standard
5.53553	0.0455263	standard
1.60871	0.431172	standard
1.68472	1.00001	standard
1.8828	0.0159901	standard
1.95595	0.026148	standard
2.04783	0.437662	standard
2.09687	0.190191	standard
2.23466	0.017602	standard
2.2967	0.00836512	standard
4.11593	0.197107	standard
4.19847	0.225663	standard
4.95926	0.00602612	standard
5.01242	0.0342434	standard
5.03831	0.0349603	standard
5.09723	0.0562575	standard
5.13412	0.0371953	standard
5.17707	0.0290821	standard
5.34105	0.0632023	standard
5.42357	0.101967	standard
5.50603	0.048683	standard
1.60852	0.427449	standard
1.6847	1.0	standard
1.90244	0.0138761	standard
1.96353	0.0261041	standard
2.05056	0.423258	standard
2.09607	0.184842	standard
2.22087	0.018634	standard
2.27404	0.008712	standard
4.12078	0.201315	standard
4.19416	0.227121	standard
4.95242	0.00386912	standard
5.02142	0.034903	standard
5.04178	0.0363933	standard
5.09716	0.0573781	standard
5.12923	0.038412	standard
5.168	0.032292	standard
5.34967	0.0624668	standard
5.42299	0.104275	standard
5.49632	0.0498871	standard
1.60841	0.42596	standard
1.68467	1.0	standard
1.91751	0.0129001	standard
1.96978	0.0269252	standard
2.05284	0.405092	standard
2.09389	0.18063	standard
2.12894	0.065803	standard
2.20902	0.0190631	standard
2.25584	0.00914225	standard
4.12469	0.205225	standard
4.19074	0.228854	standard
4.95837	0.00317612	standard
5.02854	0.035552	standard
5.04492	0.03825	standard
5.09698	0.058205	standard
5.1251	0.0394404	standard
5.16157	0.0345201	standard
5.26535	0.00312213	standard
5.35661	0.0623512	standard
5.4226	0.106179	standard
5.4886	0.0509765	standard
1.60821	0.450096	standard
1.68412	1.00003	standard
1.98198	0.0193168	standard
2.00162	0.0388161	standard
2.01189	0.035108	standard
2.03449	0.100946	standard
2.05681	0.214477	standard
2.07125	0.168074	standard
2.08634	0.106718	standard
2.09741	0.0972568	standard
2.11696	0.0572177	standard
2.126	0.0617365	standard
2.15	0.0293929	standard
2.1583	0.0260971	standard
2.17526	0.0149941	standard
4.14183	0.233033	standard
4.17488	0.247759	standard
5.00885	0.00166913	standard
5.06402	0.0511767	standard
5.09607	0.0620455	standard
5.10683	0.0466543	standard
5.13238	0.0481723	standard
5.18709	0.00217525	standard
5.38832	0.0658274	standard
5.42132	0.121121	standard
5.45432	0.0595827	standard
1.6082	0.48934	standard
1.68377	1.0	standard
2.00151	0.0316597	standard
2.01215	0.0505559	standard
2.03242	0.120534	standard
2.05421	0.194932	standard
2.07573	0.129711	standard
2.0884	0.06842	standard
2.09819	0.132108	standard
2.11309	0.0816877	standard
2.12148	0.0671801	standard
2.12978	0.0449964	standard
2.14176	0.0297351	standard
2.1498	0.0219954	standard
2.17495	0.002762	standard
4.10239	0.00367438	standard
4.14749	0.249984	standard
4.16948	0.256787	standard
4.21439	0.00386713	standard
5.07389	0.0624434	standard
5.09539	0.081514	standard
5.11987	0.0565922	standard
5.1497	0.00216625	standard
5.39902	0.0684608	standard
5.42107	0.133091	standard
5.44312	0.0684527	standard
1.6082	0.537942	standard
1.65158	0.0240087	standard
1.68371	1.00006	standard
1.71453	0.023248	standard
2.01109	0.0454851	standard
2.01735	0.0583433	standard
2.03264	0.13336	standard
2.03691	0.0945867	standard
2.04945	0.165934	standard
2.06971	0.018827	standard
2.08101	0.107736	standard
2.09965	0.118488	standard
2.1109	0.0808506	standard
2.11796	0.0789607	standard
2.13309	0.035628	standard
2.13754	0.0296135	standard
2.15718	0.00333004	standard
4.11604	0.00543105	standard
4.13326	0.0105031	standard
4.15021	0.257398	standard
4.16674	0.256989	standard
4.1837	0.0102171	standard
4.20093	0.005658	standard
5.05572	0.002181	standard
5.07932	0.0708497	standard
5.09671	0.0927062	standard
5.11457	0.0606343	standard
5.13938	0.00209425	standard
5.40447	0.0754591	standard
5.42097	0.146975	standard
5.43747	0.0754551	standard
1.6082	0.594533	standard
1.65744	0.0274627	standard
1.68387	1.0	standard
1.70883	0.0294173	standard
2.01665	0.060207	standard
2.0207	0.0701728	standard
2.03286	0.154572	standard
2.03682	0.106645	standard
2.04757	0.169941	standard
2.06206	0.0149422	standard
2.06697	0.0111063	standard
2.07054	0.0107842	standard
2.08563	0.0888301	standard
2.09982	0.157366	standard
2.10991	0.0866552	standard
2.11614	0.0987153	standard
2.12769	0.0419382	standard
2.13058	0.0381716	standard
2.14668	0.00405701	standard
4.12412	0.00784757	standard
4.13767	0.0131124	standard
4.15197	0.246517	standard
4.16507	0.251097	standard
4.17938	0.012768	standard
4.19284	0.00814614	standard
5.0642	0.00313175	standard
5.08273	0.0796441	standard
5.09685	0.0955105	standard
5.11128	0.0678573	standard
5.40774	0.0836195	standard
5.42092	0.162915	standard
5.4342	0.0835673	standard
1.6082	0.659829	standard
1.66135	0.0336671	standard
1.68412	1.00022	standard
1.70496	0.0374324	standard
2.02011	0.0747839	standard
2.02305	0.0833366	standard
2.0331	0.182936	standard
2.046	0.215698	standard
2.05576	0.0193958	standard
2.06667	0.00731923	standard
2.06847	0.00726563	standard
2.07941	0.0167314	standard
2.08891	0.119813	standard
2.10033	0.169927	standard
2.1091	0.096994	standard
2.11413	0.119769	standard
2.12401	0.0508964	standard
2.12613	0.0455732	standard
2.1398	0.00487741	standard
4.12955	0.0110247	standard
4.14069	0.0164751	standard
4.15218	0.233495	standard
4.1539	0.235848	standard
4.16315	0.235374	standard
4.16488	0.233014	standard
4.17636	0.0161128	standard
4.18751	0.0113793	standard
5.06981	0.00353402	standard
5.08501	0.0888437	standard
5.09666	0.111832	standard
5.10867	0.085705	standard
5.11848	0.00617835	standard
5.40992	0.0927539	standard
5.42092	0.180753	standard
5.43192	0.0927528	standard
1.6082	0.722676	standard
1.6641	0.041433	standard
1.68433	1.00023	standard
1.68821	0.674526	standard
1.70223	0.046771	standard
2.02255	0.0898159	standard
2.0247	0.0971552	standard
2.03339	0.209575	standard
2.04481	0.231161	standard
2.0621	0.00724256	standard
2.07391	0.00820034	standard
2.07954	0.0116633	standard
2.09091	0.127376	standard
2.10084	0.178408	standard
2.10855	0.107812	standard
2.11276	0.135524	standard
2.12151	0.0595755	standard
2.13497	0.00577302	standard
4.13331	0.014838	standard
4.14281	0.020429	standard
4.15256	0.226873	standard
4.1551	0.231588	standard
4.16196	0.2311	standard
4.16449	0.226371	standard
4.17425	0.020007	standard
4.18375	0.01525	standard
5.07385	0.00388208	standard
5.08667	0.0977248	standard
5.09668	0.110078	standard
5.10704	0.0970155	standard
5.1157	0.0063995	standard
5.41151	0.101811	standard
5.42092	0.198392	standard
5.43034	0.10181	standard
1.6082	0.751659	standard
1.66518	0.0456321	standard
1.68435	1.00011	standard
1.6883	0.671323	standard
1.70115	0.0516128	standard
2.0235	0.0974856	standard
2.02533	0.104108	standard
2.0335	0.223676	standard
2.04423	0.236345	standard
2.06474	0.00570948	standard
2.07301	0.00674847	standard
2.07556	0.00549903	standard
2.08111	0.0118121	standard
2.09175	0.127957	standard
2.10108	0.181667	standard
2.1083	0.113189	standard
2.11223	0.143794	standard
2.12043	0.062432	standard
2.13311	0.00619524	standard
4.13489	0.016936	standard
4.14368	0.0226042	standard
4.15272	0.225504	standard
4.15554	0.231572	standard
4.16152	0.231078	standard
4.16434	0.224992	standard
4.17337	0.0221513	standard
4.18227	0.0173407	standard
5.07535	0.00404302	standard
5.08734	0.101755	standard
5.0967	0.110742	standard
5.10639	0.101388	standard
5.11456	0.0065305	standard
5.4121	0.105819	standard
5.42092	0.206242	standard
5.42974	0.105819	standard
1.6082	0.789707	standard
1.66616	0.0507759	standard
1.68445	1.00006	standard
1.68836	0.680441	standard
1.70028	0.0572759	standard
2.02428	0.104556	standard
2.02598	0.111075	standard
2.03361	0.237581	standard
2.04375	0.246471	standard
2.06739	0.00584484	standard
2.06956	0.00476588	standard
2.07516	0.00586216	standard
2.07759	0.00521468	standard
2.08251	0.012458	standard
2.09255	0.126209	standard
2.10127	0.186877	standard
2.10805	0.118658	standard
2.11178	0.151948	standard
2.11943	0.066146	standard
2.12064	0.0621447	standard
2.13143	0.00671419	standard
4.13618	0.0193708	standard
4.14446	0.0252243	standard
4.15289	0.229785	standard
4.15586	0.237096	standard
4.1612	0.236586	standard
4.16417	0.229251	standard
4.1726	0.0247416	standard
4.18098	0.0198006	standard
5.07683	0.00421608	standard
5.08791	0.107162	standard
5.09697	0.112352	standard
5.10582	0.106965	standard
5.11354	0.006742	standard
5.4127	0.111246	standard
5.42092	0.216764	standard
5.42915	0.111246	standard
1.6082	0.875891	standard
1.66764	0.062433	standard
1.68182	0.739548	standard
1.68471	1.00018	standard
1.68844	0.709189	standard
1.69871	0.0707073	standard
2.01114	0.00419264	standard
2.02554	0.119624	standard
2.02703	0.126389	standard
2.03384	0.267576	standard
2.04287	0.264509	standard
2.06441	0.0036245	standard
2.06654	0.00357201	standard
2.07101	0.00406102	standard
2.07822	0.00634147	standard
2.08051	0.00528906	standard
2.08487	0.0141009	standard
2.0939	0.129008	standard
2.10162	0.201573	standard
2.10393	0.143043	standard
2.10767	0.133093	standard
2.11098	0.170107	standard
2.11783	0.073988	standard
2.11896	0.071599	standard
2.12867	0.00791064	standard
2.1345	0.00274612	standard
4.13836	0.0250567	standard
4.14563	0.0310846	standard
4.15315	0.240167	standard
4.15659	0.253139	standard
4.16047	0.252607	standard
4.1639	0.239597	standard
4.17143	0.0305422	standard
4.1788	0.0255304	standard
5.07913	0.004614	standard
5.0821	0.007076	standard
5.0889	0.11882	standard
5.0962	0.115428	standard
5.09757	0.115418	standard
5.10486	0.118907	standard
5.11183	0.00717172	standard
5.41359	0.123375	standard
5.42092	0.240436	standard
5.42825	0.123375	standard
1.6082	0.92354	standard
1.66833	0.0692135	standard
1.68158	0.725234	standard
1.68486	1.00005	standard
1.68847	0.727593	standard
1.69802	0.0784346	standard
2.01242	0.00454013	standard
2.02616	0.13064	standard
2.02741	0.136879	standard
2.03394	0.284062	standard
2.04253	0.28028	standard
2.06288	0.00350707	standard
2.06502	0.00330467	standard
2.07271	0.00382678	standard
2.07949	0.00682144	standard
2.08186	0.00544362	standard
2.08587	0.0150463	standard
2.09456	0.12411	standard
2.10181	0.208637	standard
2.10404	0.152129	standard
2.10753	0.141238	standard
2.11068	0.178192	standard
2.11723	0.0785617	standard
2.11829	0.0766882	standard
2.12749	0.00859827	standard
2.13305	0.00302641	standard
4.13925	0.0282596	standard
4.14622	0.034519	standard
4.15335	0.249041	standard
4.1568	0.264298	standard
4.16026	0.262976	standard
4.16381	0.247403	standard
4.17084	0.0340827	standard
4.17791	0.0287754	standard
5.08012	0.004821	standard
5.0828	0.007281	standard
5.0893	0.125232	standard
5.09603	0.117705	standard
5.09764	0.118099	standard
5.10446	0.125269	standard
5.11115	0.00739914	standard
5.41399	0.130048	standard
5.42092	0.253422	standard
5.42786	0.130047	standard
1.6082	0.95559	standard
1.66892	0.0751273	standard
1.68153	0.722486	standard
1.68487	1.0	standard
1.6885	0.733801	standard
1.69743	0.0851053	standard
2.0136	0.00483759	standard
2.02665	0.1373	standard
2.02781	0.143497	standard
2.03402	0.298881	standard
2.04218	0.292498	standard
2.06157	0.00339318	standard
2.06373	0.00309978	standard
2.07421	0.00364245	standard
2.08068	0.00717944	standard
2.08295	0.00552863	standard
2.08676	0.0157594	standard
2.09528	0.120297	standard
2.10198	0.212152	standard
2.1043	0.155714	standard
2.10737	0.146431	standard
2.11038	0.182917	standard
2.11646	0.0792765	standard
2.11779	0.0770129	standard
2.1265	0.00912008	standard
2.13168	0.00329348	standard
4.14004	0.0311995	standard
4.14661	0.0373829	standard
4.15344	0.25229	standard
4.15711	0.273365	standard
4.15995	0.272246	standard
4.16372	0.250812	standard
4.17045	0.0369344	standard
4.17712	0.0317273	standard
5.08334	0.00741138	standard
5.0897	0.129739	standard
5.09598	0.117957	standard
5.09774	0.12147	standard
5.10406	0.129779	standard
5.11051	0.00740641	standard
5.41428	0.134569	standard
5.42092	0.262391	standard
5.42746	0.134732	standard
1.6082	1.0	standard
1.66991	0.0857138	standard
1.68123	0.672925	standard
1.6838	0.906652	standard
1.68518	0.949143	standard
1.68853	0.735612	standard
1.69654	0.0963919	standard
2.01557	0.00533451	standard
2.0274	0.144548	standard
2.02852	0.151082	standard
2.03413	0.311408	standard
2.04158	0.305239	standard
2.05922	0.00311544	standard
2.07679	0.00336425	standard
2.08275	0.00784155	standard
2.0883	0.0165138	standard
2.09539	0.110266	standard
2.09645	0.113386	standard
2.10227	0.214622	standard
2.1045	0.160755	standard
2.10713	0.152472	standard
2.10989	0.193611	standard
2.11544	0.0828736	standard
2.11675	0.0818284	standard
2.12472	0.0101575	standard
2.12943	0.00378014	standard
4.14143	0.0366674	standard
4.14739	0.0429196	standard
4.15353	0.254856	standard
4.15753	0.289236	standard
4.15952	0.288727	standard
4.16352	0.254246	standard
4.16966	0.0423101	standard
4.17573	0.0371792	standard
5.08431	0.00736362	standard
5.09034	0.136085	standard
5.09588	0.118176	standard
5.09786	0.123193	standard
5.10342	0.136184	standard
5.10944	0.00737684	standard
5.41488	0.140876	standard
5.42087	0.27367	standard
5.42687	0.140875	standard
1.6082	1.0	standard
1.67129	0.0992676	standard
1.68096	0.582571	standard
1.68366	0.822693	standard
1.68546	0.829005	standard
1.68857	0.687308	standard
1.69507	0.111354	standard
2.01858	0.00594688	standard
2.02862	0.149983	standard
2.02952	0.155555	standard
2.03435	0.313336	standard
2.04064	0.301036	standard
2.08077	0.00284989	standard
2.08591	0.008626	standard
2.09062	0.0171953	standard
2.09655	0.0963293	standard
2.09815	0.101077	standard
2.10284	0.204086	standard
2.10493	0.160549	standard
2.10663	0.149513	standard
2.10921	0.190942	standard
2.11124	0.0878924	standard
2.11369	0.0812542	standard
2.11517	0.0814307	standard
2.12195	0.0112213	standard
2.1259	0.00457651	standard
4.14351	0.0444041	standard
4.14857	0.0501898	standard
4.15372	0.241938	standard
4.15853	0.422786	standard
4.16333	0.241378	standard
4.16848	0.0496112	standard
4.17365	0.0448649	standard
5.08573	0.00606413	standard
5.09133	0.136518	standard
5.09567	0.116583	standard
5.09799	0.122746	standard
5.10243	0.136628	standard
5.10801	0.00601546	standard
5.41577	0.140996	standard
5.42087	0.273635	standard
5.42598	0.140996	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

(2E)-3,7-dimethylocta-2,6-dien-1-ol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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