3-(Styrylthio)propanoic acid

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.01583
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C11H12O2S/c12-11(13)7-9-14-8-6-10-4-2-1-3-5-10/h1-6,8H,7,9H2,(H,12,13)/b8-6+
	Note 1	20?23
	Note 2	24,25?21,22

Sample description:

Compound	Type	Concentration
3-(Styrylthio)propanoic acid	Solute	75uM
DSS	Reference	15uM
bis-Tris-d19	Buffer	11mM
NaCl	.	150mM
NaN3	.	0.04%.
Na Formate	.	200uM

Show/Hide Spin System Matrix

Spin System Matrix

	15	16	17	18	19	20	21	22	23	24	25
15	7.305	7.94	7.94	0	0	0	0	0	0	0	0
16	0	7.439	1.5	7.508	0	0	0	0	0	0	0
17	0	0	7.439	0	7.508	0	0	0	0	0	0
18	0	0	0	7.521	1.5	0	0	0	0	0	0
19	0	0	0	0	7.521	0	0	0	0	0	0
20	0	0	0	0	0	6.584	0	0	11.807	0	0
21	0	0	0	0	0	0	2.563	-14.0	0	7.704	7.704
22	0	0	0	0	0	0	0	2.563	0	7.704	7.704
23	0	0	0	0	0	0	0	0	6.459	0	0
24	0	0	0	0	0	0	0	0	0	3.032	-14.0
25	0	0	0	0	0	0	0	0	0	0	3.032

Spectra

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

PPM	Amplitude	Peak Type
2.55028	0.482263	standard
2.56312	1.00082	standard
2.57595	0.53555	standard
3.01908	0.538799	standard
3.03189	0.99767	standard
3.04471	0.482337	standard
6.44849	0.423567	standard
6.46823	0.577259	standard
6.57486	0.577277	standard
6.59449	0.423626	standard
7.29149	0.21159	standard
7.3046	0.460893	standard
7.31768	0.307186	standard
7.42647	0.4148	standard
7.43905	0.79954	standard
7.45195	0.448404	standard
7.51565	0.966577	standard
7.52799	0.724258	standard
2.303	0.051626	standard
2.38666	0.0787742	standard
2.44201	0.0818671	standard
2.55997	0.303274	standard
2.71328	0.328483	standard
2.88184	0.328828	standard
3.03502	0.303065	standard
3.15308	0.0819093	standard
3.20832	0.0788332	standard
3.29214	0.0516563	standard
6.21446	0.0229811	standard
6.52154	0.665891	standard
6.82902	0.0257721	standard
7.4448	1.0	standard
2.40349	0.119353	standard
2.44034	0.143228	standard
2.51657	0.207582	standard
2.56077	0.468677	standard
2.67593	0.429669	standard
2.91905	0.429673	standard
3.0342	0.468128	standard
3.07839	0.207754	standard
3.15476	0.143283	standard
3.19149	0.119461	standard
6.30685	0.062524	standard
6.50465	0.756313	standard
6.53844	0.756396	standard
6.73625	0.062566	standard
7.13313	0.0244921	standard
7.3346	0.351013	standard
7.38316	0.446617	standard
7.44268	1.0	standard
7.48319	0.984064	standard
7.54257	0.388803	standard
2.45008	0.167027	standard
2.46874	0.182922	standard
2.56088	0.537734	standard
2.65023	0.443974	standard
2.9447	0.44271	standard
3.03411	0.537751	standard
3.12634	0.182895	standard
3.145	0.167019	standard
6.35117	0.0987272	standard
6.49891	0.724385	standard
6.54408	0.724464	standard
6.69181	0.0993032	standard
7.18262	0.0325911	standard
7.21109	0.0479271	standard
7.28081	0.137067	standard
7.29622	0.139724	standard
7.37024	0.443515	standard
7.43758	0.792146	standard
7.49335	1.0	standard
2.4651	0.182195	standard
2.4783	0.194098	standard
2.5608	0.547653	standard
2.64092	0.433843	standard
2.95417	0.433878	standard
3.03419	0.547684	standard
3.11666	0.193763	standard
3.13003	0.181754	standard
6.36544	0.112207	standard
6.49671	0.687596	standard
6.54628	0.687657	standard
6.67756	0.112617	standard
7.20137	0.0377471	standard
7.22334	0.052044	standard
7.28311	0.142491	standard
7.36565	0.465349	standard
7.43645	0.704683	standard
7.46355	0.447663	standard
7.49574	1.0	standard
7.56555	0.19487	standard
2.47709	0.192309	standard
2.48597	0.200646	standard
2.56071	0.548849	standard
2.6335	0.419392	standard
2.9615	0.417834	standard
3.03428	0.547747	standard
3.10901	0.200665	standard
3.11789	0.192325	standard
6.37663	0.122203	standard
6.49467	0.644203	standard
6.54831	0.644052	standard
6.66636	0.122498	standard
7.2277	0.050679	standard
7.28567	0.147419	standard
7.31746	0.164589	standard
7.36615	0.412412	standard
7.43625	0.625262	standard
7.4971	1.0	standard
7.56249	0.195649	standard
2.52338	0.350056	standard
2.56181	0.804557	standard
2.6001	0.489718	standard
2.99489	0.489704	standard
3.03319	0.80196	standard
3.0716	0.350079	standard
6.42301	0.256119	standard
6.48202	0.629365	standard
6.56097	0.628977	standard
6.62008	0.256159	standard
7.2624	0.120119	standard
7.2999	0.275874	standard
7.33632	0.318302	standard
7.40144	0.345317	standard
7.43754	0.654156	standard
7.47509	0.427412	standard
7.50719	1.0	standard
7.54333	0.410201	standard
2.53696	0.418404	standard
2.5626	0.913082	standard
2.58825	0.517714	standard
3.00679	0.520605	standard
3.03243	0.907818	standard
3.05803	0.418473	standard
6.4364	0.333161	standard
6.47577	0.613563	standard
6.56722	0.613576	standard
6.60659	0.333184	standard
7.27698	0.161029	standard
7.30285	0.358741	standard
7.32818	0.331577	standard
7.41373	0.374136	standard
7.43828	0.73193	standard
7.46392	0.434526	standard
7.51085	1.00006	standard
7.53543	0.55879	standard
2.54369	0.455062	standard
2.56289	0.97081	standard
2.58215	0.538338	standard
3.01289	0.535388	standard
3.03212	0.967488	standard
3.05135	0.457872	standard
6.44264	0.381215	standard
6.4722	0.604855	standard
6.57089	0.604881	standard
6.60034	0.381257	standard
7.28425	0.187681	standard
7.30385	0.411798	standard
7.32321	0.325894	standard
7.42009	0.399566	standard
7.43871	0.782331	standard
7.45805	0.448877	standard
7.51313	1.00008	standard
7.53159	0.647525	standard
2.54765	0.478742	standard
2.56304	1.00013	standard
2.57848	0.542678	standard
3.0166	0.542851	standard
3.03197	0.997688	standard
3.04733	0.478812	standard
6.44621	0.410591	standard
6.46982	0.594801	standard
6.57317	0.594807	standard
6.59677	0.410599	standard
7.28861	0.203677	standard
7.30432	0.44596	standard
7.31994	0.318948	standard
7.42388	0.412217	standard
7.43891	0.801502	standard
7.45439	0.453348	standard
7.51461	0.990876	standard
7.52942	0.700387	standard
2.55028	0.482172	standard
2.56312	1.00082	standard
2.57595	0.53545	standard
3.01908	0.538698	standard
3.03189	0.99767	standard
3.04471	0.482246	standard
6.44849	0.423528	standard
6.46823	0.577189	standard
6.57486	0.577223	standard
6.59449	0.423574	standard
7.29149	0.211569	standard
7.3046	0.460847	standard
7.31768	0.307156	standard
7.42647	0.41476	standard
7.43905	0.799462	standard
7.45195	0.448361	standard
7.51565	0.966485	standard
7.52799	0.724186	standard
2.55221	0.485425	standard
2.56317	1.0	standard
2.57417	0.534022	standard
3.02087	0.531019	standard
3.03185	0.996786	standard
3.04282	0.488158	standard
6.45008	0.432376	standard
6.46704	0.563954	standard
6.57605	0.563993	standard
6.59291	0.432425	standard
7.29347	0.216413	standard
7.30477	0.469187	standard
7.31602	0.299201	standard
7.42829	0.413465	standard
7.43915	0.801882	standard
7.45017	0.446817	standard
7.51637	0.947333	standard
7.52697	0.739097	standard
2.55296	0.489711	standard
2.56317	0.999989	standard
2.57348	0.532285	standard
3.02156	0.528923	standard
3.03182	1.0	standard
3.04208	0.48633	standard
6.45078	0.436976	standard
6.46654	0.559995	standard
6.57654	0.560037	standard
6.59221	0.437029	standard
7.29429	0.219287	standard
7.30481	0.475168	standard
7.31535	0.296409	standard
7.42902	0.417523	standard
7.43915	0.79593	standard
7.44943	0.448096	standard
7.51668	0.943517	standard
7.52658	0.74716	standard
2.55355	0.490101	standard
2.56319	1.00039	standard
2.57288	0.530102	standard
3.02221	0.530372	standard
3.03182	0.998626	standard
3.04144	0.490208	standard
6.45127	0.440455	standard
6.46605	0.555839	standard
6.57694	0.555844	standard
6.59172	0.440455	standard
7.29498	0.221222	standard
7.30487	0.478708	standard
7.31476	0.293568	standard
7.42968	0.418471	standard
7.43916	0.807425	standard
7.44884	0.444884	standard
7.51697	0.936993	standard
7.52623	0.755316	standard
2.55469	0.50248	standard
2.56322	1.0019	standard
2.57179	0.517241	standard
3.02325	0.520291	standard
3.0318	0.998527	standard
3.04034	0.499541	standard
6.45226	0.4463	standard
6.46535	0.548444	standard
6.57763	0.548394	standard
6.59082	0.44556	standard
7.29614	0.224734	standard
7.30495	0.479673	standard
7.31372	0.288725	standard
7.43076	0.418575	standard
7.4392	0.798833	standard
7.44778	0.44313	standard
7.51742	0.924018	standard
7.52565	0.762223	standard
2.55514	0.500035	standard
2.56322	1.00211	standard
2.57134	0.519983	standard
3.02369	0.516895	standard
3.03177	1.00211	standard
3.0399	0.503011	standard
6.45256	0.449246	standard
6.46506	0.546366	standard
6.57803	0.546617	standard
6.59043	0.449303	standard
7.29664	0.22649	standard
7.30497	0.483974	standard
7.31329	0.287559	standard
7.43118	0.420517	standard
7.43923	0.800187	standard
7.44736	0.44415	standard
7.51762	0.918317	standard
7.52542	0.767062	standard
2.55558	0.5038	standard
2.56322	1.00234	standard
2.57095	0.519507	standard
3.02409	0.51607	standard
3.03177	1.00224	standard
3.0395	0.503368	standard
6.45296	0.451773	standard
6.46476	0.544223	standard
6.57823	0.544279	standard
6.59003	0.451736	standard
7.29706	0.227529	standard
7.30498	0.485673	standard
7.3129	0.285994	standard
7.43162	0.42027	standard
7.43922	0.804714	standard
7.44696	0.444078	standard
7.51777	0.915805	standard
7.52521	0.775362	standard
2.55737	0.50825	standard
2.56326	1.0	standard
2.56916	0.508248	standard
3.02582	0.507965	standard
3.03177	0.995655	standard
3.03767	0.51034	standard
6.45444	0.460131	standard
6.46347	0.530835	standard
6.57952	0.530765	standard
6.58864	0.46005	standard
7.29902	0.233165	standard
7.3051	0.488294	standard
7.31121	0.277647	standard
7.4334	0.420577	standard
7.43926	0.796866	standard
7.44518	0.436735	standard
7.51856	0.901213	standard
7.52428	0.788097	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

3-(Styrylthio)propanoic acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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