4-Chloro-3-(isopropylsulfonyl)-2-(methylthio)thiophene

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.01485
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C8H11ClO2S3/c1-5(2)14(10,11)7-6(9)4-13-8(7)12-3/h4-5H,1-3H3
	Note 1	None

Sample description:

Compound	Type	Concentration
4-Chloro-3-(isopropylsulfonyl)-2-(methylthio)thiophene	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	1.321	-14.0	-14.0	0	0	0	0	0	0	0	7.098
16	0	1.321	-14.0	0	0	0	0	0	0	0	7.098
17	0	0	1.321	0	0	0	0	0	0	0	7.098
18	0	0	0	1.321	-14.0	-14.0	0	0	0	0	7.098
19	0	0	0	0	1.321	-14.0	0	0	0	0	7.098
20	0	0	0	0	0	1.321	0	0	0	0	7.098
21	0	0	0	0	0	0	2.644	7.73	7.73	0	0
22	0	0	0	0	0	0	0	2.644	7.73	0	0
23	0	0	0	0	0	0	0	0	2.643	0	0
24	0	0	0	0	0	0	0	0	0	7.478	0
25	0	0	0	0	0	0	0	0	0	0	3.721

Spectra

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

PPM	Amplitude	Peak Type
1.31509	0.999876	standard
1.3269	1.00001	standard
2.6437	0.965394	standard
3.6855	0.00643584	standard
3.69729	0.0322083	standard
3.70906	0.0743905	standard
3.72088	0.101969	standard
3.73272	0.0763849	standard
3.74458	0.0331032	standard
3.75634	0.006459	standard
7.47765	0.325521	standard
1.23033	0.844903	standard
1.40558	1.0	standard
2.6437	0.968141	standard
3.21269	0.0117831	standard
3.38116	0.039527	standard
3.55404	0.066652	standard
3.73252	0.0763082	standard
3.90868	0.0542241	standard
4.08801	0.0228621	standard
4.26892	0.00476713	standard
7.47765	0.322446	standard
1.26072	0.907726	standard
1.37844	1.0	standard
2.6437	0.963303	standard
3.37625	0.00884413	standard
3.4914	0.0338013	standard
3.60907	0.068758	standard
3.72709	0.0839451	standard
3.84536	0.060832	standard
3.96353	0.0258994	standard
4.08315	0.00514312	standard
7.47765	0.321018	standard
1.27597	0.940416	standard
1.36442	1.0	standard
2.6437	0.966715	standard
3.46036	0.00802213	standard
3.54767	0.034229	standard
3.63626	0.068992	standard
3.72487	0.0892176	standard
3.81333	0.0685181	standard
3.90203	0.0275982	standard
3.9912	0.00542313	standard
7.47765	0.32224	standard
1.28103	0.947283	standard
1.35969	1.00001	standard
2.6437	0.964704	standard
3.48867	0.007755	standard
3.5667	0.0330122	standard
3.64532	0.0689764	standard
3.72404	0.0905	standard
3.8028	0.068053	standard
3.88163	0.028445	standard
3.96075	0.00550912	standard
7.47765	0.321603	standard
1.2851	0.955015	standard
1.35588	1.0	standard
2.6437	0.967284	standard
3.51154	0.00761125	standard
3.58179	0.0334651	standard
3.6527	0.0725964	standard
3.72354	0.092543	standard
3.79438	0.0691771	standard
3.86533	0.0292107	standard
3.9364	0.0056	standard
7.47765	0.322494	standard
1.30315	0.996133	standard
1.3386	1.0	standard
2.6437	0.975411	standard
3.61524	0.00645302	standard
3.65062	0.0317107	standard
3.68607	0.0752837	standard
3.72156	0.094464	standard
3.75703	0.0765105	standard
3.7925	0.0326554	standard
3.82796	0.00646313	standard
7.47765	0.325567	standard
1.30912	1.00012	standard
1.33278	0.996934	standard
2.6437	0.973331	standard
3.65022	0.00644325	standard
3.67389	0.031986	standard
3.69751	0.0761188	standard
3.72117	0.100207	standard
3.7448	0.0746938	standard
3.76847	0.0325281	standard
3.79211	0.00644825	standard
7.47765	0.32542	standard
1.3121	1.00012	standard
1.32984	0.996703	standard
2.6437	0.969489	standard
3.66787	0.00643424	standard
3.68554	0.0322279	standard
3.70327	0.0758744	standard
3.721	0.0989333	standard
3.73876	0.075193	standard
3.75651	0.0320646	standard
3.77417	0.00642741	standard
7.47765	0.324877	standard
1.3139	0.997366	standard
1.32808	1.00011	standard
2.6437	0.965983	standard
3.67836	0.00641677	standard
3.69257	0.0321305	standard
3.70675	0.0749376	standard
3.72091	0.101423	standard
3.73514	0.0732299	standard
3.74935	0.0318476	standard
3.76347	0.00641264	standard
7.47765	0.324626	standard
1.31509	0.998289	standard
1.3269	1.00001	standard
2.6437	0.963275	standard
3.6855	0.00641072	standard
3.69729	0.0318044	standard
3.70906	0.0729183	standard
3.72088	0.100531	standard
3.73272	0.0761754	standard
3.74458	0.0330462	standard
3.75634	0.006445	standard
7.47765	0.324806	standard
1.31592	1.00024	standard
1.32606	0.99959	standard
2.6437	0.961665	standard
3.69045	0.00641478	standard
3.70058	0.0317092	standard
3.71071	0.0757891	standard
3.72088	0.101728	standard
3.73103	0.0743508	standard
3.74112	0.0329618	standard
3.75129	0.00642878	standard
7.47765	0.325501	standard
1.31628	0.997638	standard
1.32572	1.0	standard
2.6437	0.958874	standard
3.69253	0.00642989	standard
3.70195	0.0324578	standard
3.7114	0.0749343	standard
3.72088	0.100133	standard
3.73034	0.0774024	standard
3.73982	0.0330457	standard
3.7492	0.006454	standard
7.47765	0.325223	standard
1.31658	0.996407	standard
1.32542	1.0	standard
2.6437	0.956792	standard
3.69432	0.00639982	standard
3.70314	0.0316043	standard
3.71199	0.0753286	standard
3.72085	0.102058	standard
3.72974	0.0773007	standard
3.73863	0.0329329	standard
3.74742	0.00643612	standard
7.47765	0.325212	standard
1.31707	0.998197	standard
1.32492	1.0	standard
2.6437	0.953938	standard
3.69719	0.00640776	standard
3.70511	0.0313898	standard
3.71298	0.0757769	standard
3.72085	0.103008	standard
3.72874	0.0773897	standard
3.73665	0.0330775	standard
3.74445	0.0064682	standard
7.47765	0.325706	standard
1.31729	0.99931	standard
1.32472	1.00001	standard
2.6437	0.952082	standard
3.69848	0.00645694	standard
3.70592	0.0327813	standard
3.71337	0.0771215	standard
3.72085	0.101658	standard
3.72831	0.0769159	standard
3.73575	0.0331088	standard
3.74326	0.00644778	standard
7.47765	0.325837	standard
1.31748	1.0	standard
1.32452	0.997115	standard
2.6437	0.946694	standard
3.69957	0.00638865	standard
3.70669	0.0317447	standard
3.71374	0.0746578	standard
3.72085	0.0999982	standard
3.72795	0.0768873	standard
3.73504	0.0329977	standard
3.74207	0.00644019	standard
7.47765	0.324773	standard
1.31828	0.999555	standard
1.32373	1.00001	standard
2.6437	0.935821	standard
3.70452	0.00643289	standard
3.70996	0.0320949	standard
3.71536	0.0778803	standard
3.72084	0.100512	standard
3.72632	0.0777776	standard
3.73177	0.0330658	standard
3.73722	0.00644497	standard
7.47765	0.325945	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

4-Chloro-3-(isopropylsulfonyl)-2-(methylthio)thiophene

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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