(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01164
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+
	Note 1	Processed by Tevin Li

Sample description:

Compound	Type	Concentration
(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid	solute	100mM
Chloroform-d	solvent	100.0%
TMS	reference	0.05%

Show/Hide Spin System Matrix

Spin System Matrix

	24	25	26	27	28	29	30	31	32	33	34	35	36	37	38	39	40	41
24	1.805	0	-12.4	0	0	0	0	0	0	0	1.311	1.311	0	0	0	0	0	0
25	0	1.805	0	0	0	0	0	0	0	0	1.311	1.311	0	0	0	0	0	0
26	0	0	1.805	0	0	0	0	0	0	0	1.311	1.311	0	0	0	0	0	0
27	0	0	0	2.147	0	-12.4	0	0	0	0	0	0	0	0	0	0	0	0
28	0	0	0	0	2.147	0	0	0	0	0	0	0	0	0	0	0	0	0
29	0	0	0	0	0	2.147	0	0	0	0	0	0	0	0	0	0	0	0
30	0	0	0	0	0	0	3.757	0	-12.4	0	0	0	0	0	0	0	0	0
31	0	0	0	0	0	0	0	3.757	0	0	0	0	0	0	0	0	0	0
32	0	0	0	0	0	0	0	0	3.757	0	0	0	0	0	0	0	0	0
33	0	0	0	0	0	0	0	0	0	5.25	0	0	10.171	2.582	0	0	0	0
34	0	0	0	0	0	0	0	0	0	0	2.304	-12.589	0	0	8.379	2.967	0	0
35	0	0	0	0	0	0	0	0	0	0	0	2.309	0	0	9.464	11.536	0	0
36	0	0	0	0	0	0	0	0	0	0	0	0	3.387	-13.161	0	0	0	0
37	0	0	0	0	0	0	0	0	0	0	0	0	0	3.387	0	0	0	0
38	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.439	-3.848	0	0
39	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.437	0	0
40	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5.196	-12.515
41	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5.2

Spectra

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

PPM	Amplitude	Peak Type
1.80469	0.449124	standard
2.14708	0.99965	standard
2.2894	0.0544084	standard
2.3062	0.109145	standard
2.32135	0.0780791	standard
2.34652	0.00589916	standard
2.34803	0.005785	standard
2.41223	0.0131818	standard
2.42306	0.125084	standard
2.43905	0.194192	standard
2.45358	0.0566949	standard
2.45656	0.0545579	standard
3.3534	0.0039092	standard
3.38022	0.202998	standard
3.39295	0.205416	standard
3.41972	0.0039142	standard
3.75667	1.0	standard
5.19775	0.659878	standard
5.22297	0.0075864	standard
5.23764	0.0577162	standard
5.25037	0.103042	standard
5.2631	0.0572729	standard
5.27771	0.0060011	standard
1.80246	0.466077	standard
2.14709	1.0	standard
2.37456	0.476076	standard
2.6018	0.0217081	standard
2.79333	0.00705413	standard
2.96522	0.00588912	standard
3.30329	0.169142	standard
3.46135	0.22887	standard
3.75668	0.982994	standard
4.91889	0.0105051	standard
5.10283	0.08388	standard
5.19782	0.671681	standard
5.4179	0.0511382	standard
5.6004	0.00562513	standard
1.80165	0.467631	standard
2.14709	1.0	standard
2.37607	0.382333	standard
2.42292	0.200016	standard
2.54893	0.0242751	standard
2.6621	0.00912012	standard
3.10755	0.00439313	standard
3.33177	0.181881	standard
3.43761	0.220748	standard
3.55354	0.011557	standard
3.75667	0.990397	standard
5.0277	0.00991112	standard
5.15242	0.0946	standard
5.19776	0.673874	standard
5.25295	0.122694	standard
5.36029	0.0538031	standard
5.48167	0.00588512	standard
1.80231	0.467529	standard
2.14708	1.0	standard
2.3751	0.278748	standard
2.42649	0.146202	standard
2.52359	0.027596	standard
2.59882	0.0116091	standard
3.17807	0.00394213	standard
3.34583	0.187293	standard
3.42521	0.215436	standard
3.51035	0.00949813	standard
3.59247	0.00698413	standard
3.75667	0.990603	standard
5.08285	0.0100561	standard
5.19772	0.677263	standard
5.25214	0.114284	standard
5.3321	0.0554868	standard
5.42305	0.00596412	standard
1.80276	0.468307	standard
2.14709	1.0	standard
2.21924	0.0317471	standard
2.31813	0.106222	standard
2.37095	0.240491	standard
2.42549	0.132612	standard
2.51544	0.030712	standard
2.57799	0.0131952	standard
3.20138	0.00388613	standard
3.35045	0.189541	standard
3.4211	0.214482	standard
3.49596	0.00911913	standard
3.56946	0.00595912	standard
3.75667	0.992127	standard
5.10149	0.0103323	standard
5.1977	0.683628	standard
5.25187	0.112109	standard
5.3228	0.0557513	standard
5.40371	0.00599313	standard
1.80307	0.469405	standard
2.14708	1.0	standard
2.22982	0.031909	standard
2.3147	0.098214	standard
2.36937	0.211716	standard
2.42567	0.125508	standard
2.50869	0.0359631	standard
2.56146	0.014822	standard
3.21993	0.00386213	standard
3.35415	0.191758	standard
3.41772	0.214217	standard
3.48456	0.00888812	standard
3.55121	0.00542612	standard
3.75667	0.996091	standard
5.11637	0.0107551	standard
5.19766	0.697314	standard
5.25162	0.110807	standard
5.31538	0.056094	standard
5.38819	0.006027	standard
1.80444	0.454734	standard
2.14708	1.0	standard
2.26711	0.031987	standard
2.27329	0.0347655	standard
2.3052	0.0927474	standard
2.336	0.108365	standard
2.36339	0.024805	standard
2.38604	0.0429092	standard
2.40774	0.15509	standard
2.44169	0.121914	standard
2.45449	0.0522968	standard
2.47528	0.040551	standard
2.49148	0.0309106	standard
3.30354	0.00379925	standard
3.37053	0.198722	standard
3.40236	0.209629	standard
3.46918	0.00426925	standard
3.75667	0.999312	standard
5.19771	0.670186	standard
5.21848	0.0742581	standard
5.25066	0.104988	standard
5.28251	0.0565887	standard
5.31893	0.00622412	standard
1.80465	0.449662	standard
2.14708	0.999771	standard
2.27837	0.0405318	standard
2.30542	0.0998733	standard
2.32925	0.0933806	standard
2.36906	0.008631	standard
2.37149	0.00865237	standard
2.39954	0.0193673	standard
2.41496	0.134659	standard
2.44034	0.151315	standard
2.46353	0.047189	standard
2.47116	0.0424782	standard
3.33126	0.003961	standard
3.37597	0.202107	standard
3.39716	0.205158	standard
3.44166	0.003944	standard
3.75667	1.0	standard
5.19775	0.66543	standard
5.2292	0.06018	standard
5.25052	0.103792	standard
5.27172	0.0576242	standard
5.296	0.006163	standard
1.80467	0.449047	standard
2.14708	0.999862	standard
2.28493	0.0491557	standard
2.30397	0.104039	standard
2.30585	0.106176	standard
2.32462	0.0849142	standard
2.35525	0.00649804	standard
2.35711	0.00638838	standard
2.40718	0.0148407	standard
2.41983	0.127289	standard
2.43966	0.181926	standard
2.45741	0.0527389	standard
2.46181	0.0499191	standard
3.3451	0.00393187	standard
3.37859	0.202592	standard
3.39448	0.204606	standard
3.42792	0.00392175	standard
3.75667	1.0	standard
5.19775	0.662642	standard
5.21585	0.0110364	standard
5.23447	0.0583446	standard
5.25037	0.103334	standard
5.26637	0.0573858	standard
5.28452	0.00607317	standard
1.80469	0.449149	standard
2.14708	0.999905	standard
2.2894	0.0544064	standard
2.3062	0.109145	standard
2.32136	0.0783533	standard
2.34648	0.00587145	standard
2.34808	0.00575425	standard
2.41223	0.0131727	standard
2.42306	0.125321	standard
2.43904	0.194391	standard
2.45359	0.0568777	standard
2.45651	0.0547379	standard
3.3535	0.0039202	standard
3.38022	0.20302	standard
3.39295	0.205439	standard
3.41972	0.0039142	standard
3.75667	1.0	standard
5.19775	0.660057	standard
5.22297	0.0075854	standard
5.23764	0.0577233	standard
5.25037	0.103057	standard
5.2631	0.0572809	standard
5.27771	0.0060011	standard
1.80469	0.447076	standard
2.14708	1.0	standard
2.29247	0.0573272	standard
2.30639	0.10977	standard
2.31911	0.070912	standard
2.34045	0.0056998	standard
2.34187	0.00556803	standard
2.41605	0.0120361	standard
2.42532	0.122574	standard
2.43867	0.188915	standard
2.45102	0.0598811	standard
2.45312	0.0581304	standard
3.35904	0.003904	standard
3.38131	0.203379	standard
3.39191	0.203357	standard
3.41418	0.003918	standard
3.75667	0.999722	standard
5.19775	0.640518	standard
5.22756	0.00670014	standard
5.23972	0.0573945	standard
5.25037	0.102805	standard
5.26102	0.0571468	standard
5.27316	0.00596188	standard
1.80469	0.445685	standard
2.14708	0.999306	standard
2.29462	0.0585802	standard
2.30655	0.10871	standard
2.31738	0.064037	standard
2.33604	0.00570014	standard
2.33729	0.00555725	standard
2.41885	0.010761	standard
2.42699	0.121968	standard
2.43846	0.176656	standard
2.44913	0.0618113	standard
2.45081	0.0601458	standard
3.36299	0.00389416	standard
3.38206	0.202161	standard
3.39116	0.202115	standard
3.41023	0.00392023	standard
3.75667	1.0	standard
5.19775	0.630926	standard
5.23084	0.0063508	standard
5.24121	0.0572056	standard
5.25032	0.102724	standard
5.25944	0.0570518	standard
5.2699	0.00591458	standard
1.80468	0.445956	standard
2.14708	1.0	standard
2.29544	0.0594346	standard
2.30657	0.108183	standard
2.31643	0.0602257	standard
2.33439	0.0057815	standard
2.33533	0.005673	standard
2.42005	0.0102891	standard
2.42769	0.120175	standard
2.4384	0.171963	standard
2.44831	0.0617281	standard
2.44995	0.0600466	standard
3.36447	0.00387548	standard
3.38235	0.200136	standard
3.39082	0.20387	standard
3.40865	0.00391744	standard
3.75667	0.999567	standard
5.19775	0.626578	standard
5.23212	0.00622889	standard
5.2419	0.0572067	standard
5.25032	0.102717	standard
5.25884	0.0570307	standard
5.26851	0.00592928	standard
1.80468	0.447643	standard
2.14708	0.999118	standard
2.29624	0.0603517	standard
2.30577	0.106513	standard
2.30659	0.107462	standard
2.31553	0.0575017	standard
2.31667	0.0569093	standard
2.33279	0.00581811	standard
2.33371	0.00570856	standard
2.42105	0.00979539	standard
2.4283	0.121013	standard
2.43837	0.163599	standard
2.44772	0.0627657	standard
2.44915	0.0612088	standard
3.36586	0.00387075	standard
3.3826	0.202055	standard
3.39057	0.205803	standard
3.40727	0.00391885	standard
3.75667	1.0	standard
5.19775	0.621455	standard
5.23331	0.00617064	standard
5.2424	0.0571207	standard
5.25032	0.102621	standard
5.25835	0.0569627	standard
5.26743	0.00590972	standard
1.80469	0.443916	standard
2.14708	0.999214	standard
2.29753	0.0621643	standard
2.30659	0.106246	standard
2.31435	0.0522089	standard
2.31581	0.0516654	standard
2.3302	0.00597275	standard
2.33094	0.00587333	standard
2.42279	0.00898207	standard
2.42932	0.121564	standard
2.43843	0.150776	standard
2.44663	0.0644697	standard
2.44776	0.0629117	standard
3.36823	0.00388467	standard
3.38305	0.203414	standard
3.39017	0.203322	standard
3.40499	0.00393389	standard
3.75667	1.0	standard
5.18359	0.005634	standard
5.19775	0.610006	standard
5.21182	0.0058769	standard
5.23519	0.00608116	standard
5.24329	0.0571938	standard
5.25032	0.102801	standard
5.25746	0.0570577	standard
5.26555	0.00590076	standard
1.80469	0.445718	standard
2.14708	0.99952	standard
2.2981	0.0630946	standard
2.30659	0.105144	standard
2.3138	0.0496254	standard
2.31554	0.0489098	standard
2.32912	0.00609723	standard
2.42351	0.008728	standard
2.42972	0.120303	standard
2.43848	0.144638	standard
2.4461	0.063663	standard
2.44729	0.0620319	standard
3.36922	0.00388712	standard
3.38324	0.202049	standard
3.38998	0.201948	standard
3.404	0.00394235	standard
3.75667	1.0	standard
5.18438	0.00654567	standard
5.1977	0.579279	standard
5.21113	0.00672845	standard
5.23599	0.00606656	standard
5.24358	0.0571496	standard
5.25032	0.102819	standard
5.25706	0.0570877	standard
5.26476	0.00588769	standard
1.80469	0.448719	standard
2.14708	0.99923	standard
2.29864	0.0634592	standard
2.30658	0.104494	standard
2.31222	0.0449605	standard
2.3134	0.0476494	standard
2.31514	0.0467796	standard
2.32809	0.00607104	standard
2.32888	0.00597401	standard
2.42414	0.00839267	standard
2.43011	0.118943	standard
2.43857	0.139818	standard
2.4457	0.0641248	standard
2.4468	0.062487	standard
3.37001	0.00385996	standard
3.38344	0.200584	standard
3.38978	0.200474	standard
3.40321	0.0039202	standard
3.75667	1.0	standard
5.18497	0.00742237	standard
5.19775	0.540379	standard
5.21054	0.0078412	standard
5.23668	0.00601453	standard
5.24398	0.0571798	standard
5.25032	0.102853	standard
5.25666	0.0571289	standard
5.26397	0.00589166	standard
1.80469	0.446272	standard
2.14708	0.999822	standard
2.29933	0.0647521	standard
2.30664	0.10243	standard
2.3114	0.044265	standard
2.31246	0.0440607	standard
2.31467	0.0424803	standard
2.32627	0.00623976	standard
2.32705	0.00612213	standard
2.42527	0.00770068	standard
2.43083	0.120694	standard
2.43864	0.135954	standard
2.44485	0.0623672	standard
2.44607	0.0604026	standard
3.37159	0.00388035	standard
3.38369	0.20302	standard
3.38953	0.20289	standard
3.40163	0.00394992	standard
3.75667	1.0	standard
5.18606	0.00801814	standard
5.19775	0.51978	standard
5.20935	0.00876403	standard
5.23796	0.00598364	standard
5.24458	0.0571678	standard
5.25032	0.102811	standard
5.25617	0.0570486	standard
5.26278	0.00588604	standard
1.80469	0.448864	standard
2.14708	0.999921	standard
2.30039	0.0656247	standard
2.30675	0.0969645	standard
2.31031	0.0449118	standard
2.3139	0.0375054	standard
2.31456	0.0361983	standard
2.32358	0.00649029	standard
2.32435	0.00638101	standard
2.42687	0.00669531	standard
2.4319	0.119246	standard
2.43874	0.125388	standard
2.44374	0.0622602	standard
2.44481	0.0601022	standard
3.37386	0.0038574	standard
3.38414	0.204507	standard
3.38909	0.204339	standard
3.39936	0.00394586	standard
3.75667	1.0	standard
5.18784	0.0118557	standard
5.1977	0.477174	standard
5.19781	0.477183	standard
5.20767	0.0113128	standard
5.23984	0.00592067	standard
5.24547	0.0571459	standard
5.25032	0.102796	standard
5.25528	0.0570306	standard
5.2608	0.00590448	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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