3-Chloro-4-(isopropylsulfonyl)thiophene

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.06314
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C7H9ClO2S2/c1-5(2)12(9,10)7-4-11-3-6(7)8/h3-5H,1-2H3
	Note 1	19?20
	Note 2	21 overlaps with DMSO

Sample description:

Compound	Type	Concentration
3-Chloro-4-(isopropylsulfonyl)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

	13	14	15	16	17	18	19	20	21
13	1.313	-14.0	-14.0	0	0	0	0	0	7.061
14	0	1.313	-14.0	0	0	0	0	0	7.061
15	0	0	1.313	0	0	0	0	0	7.061
16	0	0	0	1.313	-14.0	-14.0	0	0	7.061
17	0	0	0	0	1.313	-14.0	0	0	7.061
18	0	0	0	0	0	1.313	0	0	7.061
19	0	0	0	0	0	0	8.403	2.8	0
20	0	0	0	0	0	0	0	7.664	0
21	0	0	0	0	0	0	0	0	3.729

Spectra

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

PPM	Amplitude	Peak Type
1.30722	0.999202	standard
1.31897	1.00001	standard
3.69373	0.006444	standard
3.70544	0.0323724	standard
3.71726	0.0759296	standard
3.72902	0.0994316	standard
3.74075	0.076429	standard
3.75253	0.0329113	standard
3.76427	0.00645313	standard
7.6621	0.177284	standard
7.66664	0.176726	standard
8.40054	0.177205	standard
8.40508	0.177695	standard
1.22288	0.849541	standard
1.39732	1.0	standard
3.2234	0.00977612	standard
3.39102	0.0367282	standard
3.56296	0.066385	standard
3.74046	0.0755231	standard
3.91607	0.051587	standard
4.09426	0.0216531	standard
4.27438	0.00448112	standard
7.62886	0.16075	standard
7.69688	0.186438	standard
8.3703	0.185322	standard
8.43834	0.161651	standard
1.25315	0.909007	standard
1.37027	1.0	standard
3.38607	0.00835312	standard
3.50063	0.0345184	standard
3.61774	0.0689311	standard
3.73503	0.0839101	standard
3.85274	0.0621644	standard
3.97037	0.0254113	standard
4.0892	0.00502912	standard
7.6409	0.166659	standard
7.68637	0.180148	standard
8.38081	0.179639	standard
8.42618	0.166713	standard
1.26831	0.940604	standard
1.35631	1.00001	standard
3.46978	0.00777025	standard
3.55673	0.033748	standard
3.64476	0.0691203	standard
3.73283	0.0889134	standard
3.82096	0.0665011	standard
3.90921	0.02716	standard
3.99785	0.00533512	standard
7.64695	0.172167	standard
7.68093	0.176774	standard
8.38615	0.17741	standard
8.42023	0.171745	standard
1.27335	0.945651	standard
1.35162	1.0	standard
3.49795	0.00757412	standard
3.57551	0.0334505	standard
3.65379	0.0697043	standard
3.73207	0.089631	standard
3.81047	0.0677314	standard
3.88891	0.027845	standard
3.96754	0.00543	standard
7.64887	0.170778	standard
7.67919	0.174714	standard
8.38799	0.175576	standard
8.41831	0.172254	standard
1.27736	0.957325	standard
1.34784	1.0	standard
3.52066	0.00746225	standard
3.59063	0.033151	standard
3.66111	0.0707083	standard
3.73155	0.0921758	standard
3.80211	0.072015	standard
3.87265	0.0287202	standard
3.94339	0.00555713	standard
7.65041	0.173442	standard
7.67774	0.1766	standard
8.38943	0.176812	standard
8.41676	0.172725	standard
1.29535	0.997568	standard
1.33061	1.00005	standard
3.62389	0.00643413	standard
3.65914	0.03128	standard
3.69438	0.0751372	standard
3.72964	0.0993435	standard
3.76496	0.0746151	standard
3.80023	0.0323191	standard
3.8355	0.00645212	standard
7.65746	0.176998	standard
7.67108	0.176676	standard
8.3961	0.177909	standard
8.40971	0.177192	standard
1.30128	0.99992	standard
1.32478	1.00014	standard
3.65875	0.00642425	standard
3.68223	0.0309719	standard
3.70575	0.07485	standard
3.72923	0.100278	standard
3.7528	0.0764204	standard
3.7763	0.0332362	standard
3.79974	0.00647513	standard
7.65978	0.177499	standard
7.66886	0.177655	standard
8.39832	0.176852	standard
8.4074	0.176383	standard
1.30427	1.00012	standard
1.32189	0.99919	standard
3.6762	0.00642924	standard
3.69378	0.0319018	standard
3.71146	0.0750763	standard
3.72909	0.0991116	standard
3.74675	0.074559	standard
3.76436	0.0321474	standard
3.78201	0.00642741	standard
7.66094	0.178237	standard
7.66769	0.177268	standard
8.39948	0.177273	standard
8.40624	0.176944	standard
1.30603	0.998481	standard
1.32014	1.00011	standard
3.68669	0.00643677	standard
3.7008	0.0324878	standard
3.71492	0.075584	standard
3.72905	0.100131	standard
3.74317	0.0759754	standard
3.75729	0.0325534	standard
3.7714	0.006436	standard
7.66162	0.176479	standard
7.66702	0.176689	standard
8.40016	0.17625	standard
8.40556	0.176717	standard
1.30722	0.99914	standard
1.31897	1.00001	standard
3.69373	0.00643684	standard
3.70544	0.0321316	standard
3.71726	0.0764815	standard
3.72902	0.101233	standard
3.74075	0.0767124	standard
3.75253	0.0325513	standard
3.76427	0.00644284	standard
7.6621	0.176934	standard
7.66664	0.177038	standard
8.40054	0.176571	standard
8.40508	0.176506	standard
1.30806	1.0	standard
1.31813	0.998571	standard
3.69879	0.00644412	standard
3.7088	0.0323311	standard
3.7189	0.076039	standard
3.72899	0.100487	standard
3.73906	0.0767732	standard
3.74914	0.0326625	standard
3.75922	0.00644289	standard
7.66239	0.176931	standard
7.66625	0.177022	standard
8.40093	0.176568	standard
8.40479	0.17696	standard
1.30838	0.999008	standard
1.31778	1.0	standard
3.70077	0.00644211	standard
3.71018	0.0325824	standard
3.71953	0.0764358	standard
3.72898	0.100505	standard
3.73837	0.0757501	standard
3.74775	0.0325227	standard
3.75714	0.00644389	standard
7.66248	0.176355	standard
7.66616	0.177213	standard
8.40102	0.176979	standard
8.4047	0.176731	standard
1.30868	0.999212	standard
1.3175	1.00014	standard
3.70255	0.00645212	standard
3.71127	0.0322791	standard
3.72013	0.0758448	standard
3.72894	0.101179	standard
3.73777	0.0758831	standard
3.74656	0.0324209	standard
3.75546	0.00642582	standard
7.66258	0.17676	standard
7.66606	0.176544	standard
8.40112	0.17764	standard
8.4045	0.178662	standard
1.30916	0.99812	standard
1.317	1.00018	standard
3.70542	0.00644195	standard
3.71326	0.0323593	standard
3.72111	0.0758838	standard
3.72894	0.100761	standard
3.73678	0.0756414	standard
3.74466	0.0329717	standard
3.75248	0.00645395	standard
7.66277	0.176797	standard
7.66587	0.175529	standard
8.40132	0.177073	standard
8.40431	0.177481	standard
1.30936	1.00003	standard
1.31679	0.998981	standard
3.70671	0.00644594	standard
3.71405	0.0319676	standard
3.72151	0.0763058	standard
3.72894	0.100477	standard
3.73638	0.0747183	standard
3.74379	0.0327289	standard
3.75119	0.0064421	standard
7.66287	0.175834	standard
7.66577	0.176575	standard
8.40141	0.177411	standard
8.40431	0.176738	standard
1.30955	1.00001	standard
1.31661	0.999573	standard
3.7078	0.00643503	standard
3.71484	0.0319959	standard
3.72187	0.0757238	standard
3.72893	0.0993483	standard
3.73598	0.0758925	standard
3.74308	0.0329337	standard
3.7501	0.00645313	standard
7.66297	0.177116	standard
7.66567	0.17733	standard
8.40151	0.177666	standard
8.40421	0.177493	standard
1.31036	0.998837	standard
1.3158	1.00001	standard
3.71265	0.00643789	standard
3.7181	0.0320589	standard
3.72349	0.0765937	standard
3.72893	0.10097	standard
3.73436	0.0757663	standard
3.73981	0.0327927	standard
3.74525	0.00644397	standard
7.66326	0.1764	standard
7.66538	0.175806	standard
8.4018	0.176872	standard
8.40392	0.176992	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

3-Chloro-4-(isopropylsulfonyl)thiophene

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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