3-[(2-Hydroxyethyl)thio]-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carbonitrile

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.01278
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C13H15NO2S2/c1-13(2)5-8-10(7-14)18-12(17-4-3-15)11(8)9(16)6-13/h15H,3-6H2,1-2H3
	Note 1	29,30?31,32
	Note 2	24,25?27,28

Sample description:

Compound	Type	Concentration
3-[(2-Hydroxyethyl)thio]-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carbonitrile	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

	19	20	21	22	23	24	25	26	27	28	29	30	31	32
19	1.043	-14.0	-14.0	0	0	0	0	0	0	0	0	0	0	0
20	0	1.043	-14.0	0	0	0	0	0	0	0	0	0	0	0
21	0	0	1.043	0	0	0	0	0	0	0	0	0	0	0
22	0	0	0	1.043	-14.0	-14.0	0	0	0	0	0	0	0	0
23	0	0	0	0	1.043	-14.0	0	0	0	0	0	0	0	0
24	0	0	0	0	0	1.043	0	0	0	0	0	0	0	0
25	0	0	0	0	0	0	3.966	-14.0	6.199	6.199	0	0	0	0
26	0	0	0	0	0	0	0	3.966	6.199	6.199	0	0	0	0
27	0	0	0	0	0	0	0	0	3.37	-14.0	0	0	0	0
28	0	0	0	0	0	0	0	0	0	3.37	0	0	0	0
29	0	0	0	0	0	0	0	0	0	0	2.887	-14.0	0	0
30	0	0	0	0	0	0	0	0	0	0	0	2.887	0	0
31	0	0	0	0	0	0	0	0	0	0	0	0	2.507	-14.0
32	0	0	0	0	0	0	0	0	0	0	0	0	0	2.507

Spectra

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

PPM	Amplitude	Peak Type
1.04343	1.0	standard
2.50683	0.332464	standard
2.88731	0.33249	standard
3.35915	0.0863229	standard
3.36945	0.170137	standard
3.37975	0.0891768	standard
3.95566	0.0891728	standard
3.96596	0.170133	standard
3.97626	0.0863189	standard
1.04343	1.0	standard
2.50684	0.3339	standard
2.88731	0.334868	standard
3.18125	0.0366861	standard
3.21973	0.0416943	standard
3.36519	0.122257	standard
3.50236	0.113001	standard
3.83305	0.112571	standard
3.97021	0.121301	standard
4.11568	0.0395712	standard
4.15387	0.0339821	standard
1.04343	1.0	standard
2.50683	0.333236	standard
2.88731	0.33355	standard
3.26446	0.0502093	standard
3.36506	0.132755	standard
3.4626	0.104041	standard
3.87281	0.103793	standard
3.97035	0.132329	standard
4.07095	0.0494791	standard
1.04343	1.0	standard
2.50683	0.332985	standard
2.88731	0.332946	standard
3.28856	0.0592402	standard
3.36562	0.144567	standard
3.4413	0.100857	standard
3.89411	0.100699	standard
3.96979	0.144328	standard
4.04684	0.0588803	standard
1.04343	1.0	standard
2.50683	0.332654	standard
2.88731	0.332682	standard
3.29762	0.0626191	standard
3.36613	0.148993	standard
3.43393	0.100017	standard
3.90148	0.099887	standard
3.96927	0.148804	standard
4.03779	0.062348	standard
1.04343	1.0	standard
2.50683	0.332437	standard
2.88731	0.332571	standard
3.30502	0.0653764	standard
3.36665	0.152595	standard
3.42791	0.099365	standard
3.9075	0.0992562	standard
3.96876	0.152443	standard
4.03039	0.0651654	standard
1.04343	1.0	standard
2.50683	0.332428	standard
2.88731	0.332406	standard
3.33782	0.0777603	standard
3.36874	0.165728	standard
3.39966	0.0947145	standard
3.93575	0.0946892	standard
3.96664	0.165893	standard
3.99759	0.0777093	standard
1.04343	1.0	standard
2.50683	0.332318	standard
2.88731	0.332353	standard
3.34856	0.0813683	standard
3.36918	0.168363	standard
3.38981	0.0929436	standard
3.9456	0.0929286	standard
3.96623	0.168347	standard
3.98685	0.0813496	standard
1.04343	1.0	standard
2.50683	0.332131	standard
2.88731	0.332319	standard
3.3539	0.0833108	standard
3.36935	0.169487	standard
3.3848	0.0918458	standard
3.9506	0.0918368	standard
3.96606	0.169477	standard
3.98151	0.0833008	standard
1.04343	1.0	standard
2.50683	0.332443	standard
2.88731	0.332425	standard
3.35702	0.0841952	standard
3.3694	0.169695	standard
3.38178	0.0910313	standard
3.95363	0.0910421	standard
3.96598	0.169919	standard
3.97839	0.0841723	standard
1.04343	1.0	standard
2.50683	0.332083	standard
2.88731	0.331884	standard
3.35915	0.086272	standard
3.36945	0.170037	standard
3.37975	0.0891247	standard
3.95566	0.0891207	standard
3.96596	0.170033	standard
3.97626	0.0862679	standard
1.04343	1.0	standard
2.50683	0.332545	standard
2.88731	0.332328	standard
3.36064	0.0863808	standard
3.3695	0.170506	standard
3.37832	0.0891719	standard
3.95709	0.0891689	standard
3.96591	0.170503	standard
3.97477	0.0863778	standard
1.04343	1.0	standard
2.50683	0.332132	standard
2.88731	0.332191	standard
3.36123	0.0876442	standard
3.3695	0.170162	standard
3.37772	0.0880345	standard
3.95769	0.0880356	standard
3.96591	0.170184	standard
3.97413	0.0880364	standard
1.04343	1.0	standard
2.50683	0.332102	standard
2.88731	0.331909	standard
3.36178	0.087854	standard
3.3695	0.170365	standard
3.37723	0.087854	standard
3.95818	0.0878521	standard
3.96591	0.170363	standard
3.97363	0.087852	standard
1.04343	1.0	standard
2.50683	0.33207	standard
2.88731	0.332037	standard
3.36267	0.0878633	standard
3.3695	0.170314	standard
3.37638	0.0879711	standard
3.95902	0.08797	standard
3.96591	0.170312	standard
3.97274	0.0878621	standard
1.04343	1.0	standard
2.50683	0.332465	standard
2.88731	0.332429	standard
3.36296	0.0877988	standard
3.3695	0.170307	standard
3.37604	0.0877989	standard
3.95937	0.0878016	standard
3.96591	0.170336	standard
3.9724	0.0880522	standard
1.04343	1.0	standard
2.50683	0.33219	standard
2.88731	0.3323	standard
3.36331	0.0881271	standard
3.3695	0.169982	standard
3.37569	0.0881261	standard
3.95967	0.087851	standard
3.96591	0.169983	standard
3.97205	0.0879834	standard
1.04343	1.0	standard
2.50683	0.332318	standard
2.88731	0.332116	standard
3.36475	0.0875561	standard
3.36955	0.170636	standard
3.3743	0.0879972	standard
3.9611	0.0880022	standard
3.96586	0.170677	standard
3.97061	0.0880022	standard

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Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

External links:

3-[(2-Hydroxyethyl)thio]-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carbonitrile

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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