2-(Phenethylthio)acetic acid

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.02182
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H12O2S/c11-10(12)8-13-7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,11,12)
	Note 1	19,20?21,22

Sample description:

Compound	Type	Concentration
2-(Phenethylthio)acetic 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

	14	15	16	17	18	19	20	21	22	23	24
14	7.288	7.46	7.46	0	0	0	0	0	0	0	0
15	0	7.374	1.5	7.459	0	0	0	0	0	0	0
16	0	0	7.374	0	7.459	0	0	0	0	0	0
17	0	0	0	7.319	1.5	0	0	0	0	0	0
18	0	0	0	0	7.319	0	0	0	0	0	0
19	0	0	0	0	0	2.924	-14.0	7.729	7.729	0	0
20	0	0	0	0	0	0	2.924	7.729	7.729	0	0
21	0	0	0	0	0	0	0	2.854	-14.0	0	0
22	0	0	0	0	0	0	0	0	2.854	0	0
23	0	0	0	0	0	0	0	0	0	3.192	-14.0
24	0	0	0	0	0	0	0	0	0	0	3.192

Spectra

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

PPM	Amplitude	Peak Type
2.83924	0.117833	standard
2.84139	0.126313	standard
2.8537	0.363463	standard
2.8658	0.284281	standard
2.9126	0.290835	standard
2.92456	0.357477	standard
2.93702	0.127725	standard
2.939	0.119704	standard
3.19211	1.0	standard
7.27468	0.0993775	standard
7.28687	0.220856	standard
7.2991	0.177522	standard
7.31206	0.338943	standard
7.3243	0.513321	standard
7.36266	0.297542	standard
7.37484	0.387599	standard
7.38713	0.147819	standard
2.88921	0.737497	standard
3.19208	0.473061	standard
7.33466	1.0	standard
2.62947	0.00702212	standard
2.74661	0.0233361	standard
2.88916	0.703493	standard
3.03341	0.028163	standard
3.1921	0.517648	standard
7.33493	1.0	standard
2.69275	0.0104531	standard
2.70832	0.0104951	standard
2.7726	0.0284501	standard
2.88915	0.683921	standard
3.00588	0.0305212	standard
3.08955	0.018212	standard
3.1921	0.576166	standard
7.3353	1.0	standard
7.51182	0.0131971	standard
2.71229	0.0121901	standard
2.73079	0.012411	standard
2.78139	0.031738	standard
2.85937	0.289161	standard
2.88914	0.675575	standard
2.91901	0.289492	standard
2.99706	0.0332442	standard
3.04863	0.0156751	standard
3.06708	0.0166221	standard
3.1921	0.61535	standard
7.1731	0.0143261	standard
7.3355	1.0	standard
7.46322	0.0219361	standard
7.49407	0.0155081	standard
2.72821	0.014341	standard
2.74869	0.0149811	standard
2.78837	0.0356696	standard
2.85712	0.294357	standard
2.88914	0.667938	standard
2.92116	0.294667	standard
2.99008	0.03685	standard
3.02999	0.0171422	standard
3.05052	0.0172951	standard
3.19211	0.66297	standard
7.18693	0.016863	standard
7.21292	0.021997	standard
7.33564	1.0	standard
7.45241	0.0250371	standard
7.48008	0.0182194	standard
2.79857	0.0440488	standard
2.82015	0.10441	standard
2.85377	0.376833	standard
2.88	0.46871	standard
2.89841	0.471144	standard
2.92454	0.37599	standard
2.95817	0.105012	standard
2.97971	0.0444607	standard
3.19211	1.0	standard
7.24586	0.049379	standard
7.27851	0.147469	standard
7.30224	0.251896	standard
7.31607	0.312988	standard
7.33137	0.724955	standard
7.34754	0.518924	standard
7.37499	0.2015	standard
7.41434	0.0668414	standard
2.82005	0.0661253	standard
2.83018	0.0925543	standard
2.83996	0.105234	standard
2.85362	0.341687	standard
2.87505	0.354142	standard
2.9032	0.351523	standard
2.92466	0.34181	standard
2.93832	0.105208	standard
2.94821	0.092536	standard
2.95823	0.0663761	standard
3.19211	1.0	standard
7.26077	0.0718716	standard
7.28396	0.178623	standard
7.30642	0.401586	standard
7.32831	0.593819	standard
7.35421	0.383393	standard
7.37834	0.282401	standard
7.40172	0.0947164	standard
2.83	0.085662	standard
2.83558	0.103	standard
2.84699	0.148417	standard
2.8537	0.336484	standard
2.87106	0.310166	standard
2.90736	0.313919	standard
2.92458	0.337311	standard
2.9313	0.14856	standard
2.9427	0.103071	standard
2.94828	0.085731	standard
3.19211	1.0	standard
7.26777	0.085244	standard
7.2857	0.198666	standard
7.3079	0.340226	standard
7.32645	0.552417	standard
7.35811	0.340387	standard
7.37625	0.34193	standard
7.39436	0.118417	standard
2.83571	0.102869	standard
2.83907	0.114823	standard
2.85372	0.34697	standard
2.86807	0.289967	standard
2.91037	0.295008	standard
2.92455	0.343125	standard
2.93931	0.114717	standard
2.94267	0.102831	standard
3.19211	1.0	standard
7.27192	0.0936744	standard
7.28645	0.210494	standard
7.30108	0.195574	standard
7.31057	0.325324	standard
7.32521	0.529459	standard
7.36075	0.314352	standard
7.37536	0.373251	standard
7.39	0.135541	standard
2.83924	0.11782	standard
2.84139	0.126301	standard
2.8537	0.363683	standard
2.8658	0.28425	standard
2.9126	0.290803	standard
2.92456	0.357698	standard
2.93702	0.127712	standard
2.939	0.119691	standard
3.19211	1.0	standard
7.27468	0.0993868	standard
7.28687	0.220877	standard
7.2991	0.17754	standard
7.31206	0.338976	standard
7.3243	0.513372	standard
7.36266	0.297573	standard
7.37484	0.387637	standard
7.38713	0.147833	standard
2.84296	0.140281	standard
2.85369	0.381793	standard
2.86419	0.289249	standard
2.91412	0.281967	standard
2.92458	0.373785	standard
2.93528	0.137839	standard
2.93654	0.132347	standard
3.19211	1.0	standard
7.27661	0.102883	standard
7.28714	0.227299	standard
7.29763	0.168674	standard
7.3131	0.349177	standard
7.32361	0.502687	standard
7.36408	0.287576	standard
7.37455	0.401092	standard
7.38508	0.156824	standard
2.84358	0.14853	standard
2.85369	0.389791	standard
2.8636	0.277344	standard
2.91475	0.285088	standard
2.92461	0.384205	standard
2.93465	0.145161	standard
3.19211	1.0	standard
7.2774	0.104455	standard
7.28723	0.232029	standard
7.29703	0.165225	standard
7.31352	0.354199	standard
7.32331	0.498811	standard
7.3647	0.284077	standard
7.37447	0.404505	standard
7.38433	0.161109	standard
2.84412	0.154976	standard
2.85368	0.400638	standard
2.86308	0.282452	standard
2.91531	0.282566	standard
2.92461	0.390257	standard
2.93409	0.150876	standard
3.19211	1.0	standard
7.27807	0.105069	standard
7.28729	0.234112	standard
7.29653	0.161231	standard
7.31389	0.358778	standard
7.32308	0.492522	standard
7.36519	0.279463	standard
7.37439	0.407374	standard
7.38361	0.165098	standard
2.84522	0.161924	standard
2.85373	0.415421	standard
2.86217	0.281894	standard
2.91621	0.282069	standard
2.92459	0.410542	standard
2.93318	0.167275	standard
3.19211	1.0	standard
7.27916	0.108694	standard
7.28739	0.239722	standard
7.29562	0.157155	standard
7.31447	0.366497	standard
7.32265	0.486569	standard
7.36607	0.273308	standard
7.37426	0.410402	standard
7.38248	0.170006	standard
2.84562	0.171494	standard
2.85371	0.422973	standard
2.86172	0.282881	standard
2.91656	0.282843	standard
2.92456	0.416035	standard
2.93267	0.165659	standard
3.19211	1.0	standard
7.27963	0.109493	standard
7.28741	0.240624	standard
7.29522	0.155763	standard
7.31472	0.370687	standard
7.32246	0.481728	standard
7.36644	0.269863	standard
7.3742	0.41325	standard
7.38198	0.171834	standard
2.84604	0.176446	standard
2.85375	0.430952	standard
2.86137	0.285209	standard
2.91696	0.276477	standard
2.92457	0.424808	standard
2.93226	0.170241	standard
3.19211	1.0	standard
7.28005	0.110439	standard
7.28745	0.241859	standard
7.29487	0.154234	standard
7.31493	0.373694	standard
7.32228	0.481362	standard
7.36677	0.266067	standard
7.37415	0.41625	standard
7.38154	0.175772	standard
2.84795	0.192835	standard
2.85386	0.463529	standard
2.85978	0.276566	standard
2.91855	0.286033	standard
2.92443	0.454393	standard
2.93039	0.200361	standard
3.19211	1.0	standard
7.28186	0.11503	standard
7.2876	0.245789	standard
7.29328	0.148319	standard
7.3159	0.384111	standard
7.32155	0.467497	standard
7.36829	0.256089	standard
7.37399	0.418764	standard
7.37972	0.184325	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

2-(Phenethylthio)acetic acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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