N4-(2-chloro-6-methylphenyl)-4-morpholinecarbothioamide

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.01679
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C12H15ClN2OS/c1-9-3-2-4-10(13)11(9)14-12(17)15-5-7-16-8-6-15/h2-4H,5-8H2,1H3,(H,14,17)
	Note 1	28,29,30,31?24,25,26,27

Sample description:

Compound	Type	Concentration
N4-(2-chloro-6-methylphenyl)-4-morpholinecarbothioamide	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

	18	19	20	21	22	23	24	25	26	27	28	29	30	31
18	1.541	-14.0	7.32	0	0	0	0	0	0	0	0	0	0	0
19	0	1.541	7.32	0	0	0	0	0	0	0	0	0	0	0
20	0	0	1.542	0	0	0	0	0	0	0	0	0	0	0
21	0	0	0	5.581	6.55	6.55	0	0	0	0	0	0	0	0
22	0	0	0	0	5.757	1.5	0	0	0	0	0	0	0	0
23	0	0	0	0	0	6.187	0	0	0	0	0	0	0	0
24	0	0	0	0	0	0	3.602	12.62	0	0	6.46	6.46	0	0
25	0	0	0	0	0	0	0	3.831	0	0	6.46	6.46	0	0
26	0	0	0	0	0	0	0	0	3.602	12.62	0	0	6.46	6.46
27	0	0	0	0	0	0	0	0	0	3.831	0	0	6.46	6.46
28	0	0	0	0	0	0	0	0	0	0	3.695	11.44	0	0
29	0	0	0	0	0	0	0	0	0	0	0	3.724	0	0
30	0	0	0	0	0	0	0	0	0	0	0	0	3.691	11.44
31	0	0	0	0	0	0	0	0	0	0	0	0	0	3.732

Spectra

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

PPM	Amplitude	Peak Type
2.23912	1.0	standard
3.84899	0.240972	standard
3.85706	0.471605	standard
3.86515	0.282112	standard
3.98169	0.0338212	standard
3.98965	0.0542927	standard
3.99851	0.0440561	standard
4.00497	0.122573	standard
4.01303	0.206351	standard
4.02056	0.209888	standard
4.02854	0.202164	standard
4.03685	0.106024	standard
4.04293	0.0477831	standard
4.05185	0.0538661	standard
4.06009	0.0279372	standard
7.27761	0.315696	standard
7.28626	0.367461	standard
7.38394	0.10388	standard
7.39264	0.166096	standard
7.40135	0.0777262	standard
2.23912	1.0	standard
3.93913	0.933083	standard
7.14939	0.0429541	standard
7.31508	0.695874	standard
7.49684	0.0319271	standard
7.55754	0.0234901	standard
2.23912	1.0	standard
3.85953	0.436166	standard
3.91443	0.579709	standard
3.96342	0.586279	standard
4.01845	0.428439	standard
7.20429	0.067942	standard
7.25628	0.161454	standard
7.30827	0.55668	standard
7.39016	0.128492	standard
7.44824	0.0447503	standard
7.49937	0.029931	standard
2.23912	1.0	standard
3.85722	0.395293	standard
3.90217	0.43508	standard
3.97362	0.462642	standard
4.0211	0.397436	standard
7.23007	0.095335	standard
7.25806	0.156074	standard
7.30438	0.495122	standard
7.34793	0.235756	standard
7.39174	0.113489	standard
7.42587	0.058574	standard
7.47046	0.0361334	standard
2.23912	1.0	standard
3.85599	0.386019	standard
3.89811	0.400507	standard
3.97726	0.427549	standard
4.02147	0.393056	standard
7.23812	0.109073	standard
7.25919	0.15832	standard
7.30283	0.476802	standard
7.35114	0.212939	standard
7.39206	0.110473	standard
7.41924	0.065098	standard
7.46094	0.0389997	standard
2.23912	1.0	standard
3.85573	0.377983	standard
3.89369	0.392315	standard
3.98096	0.396572	standard
4.02178	0.390116	standard
7.24454	0.122757	standard
7.26044	0.162627	standard
7.30141	0.463049	standard
7.35386	0.196733	standard
7.39228	0.109037	standard
7.4142	0.0713163	standard
7.4534	0.0416497	standard
2.23912	1.0	standard
3.832	0.197307	standard
3.85563	0.442254	standard
3.87942	0.326265	standard
3.92584	0.0298312	standard
3.94979	0.02738	standard
3.99865	0.306546	standard
4.0213	0.366525	standard
4.09363	0.020301	standard
4.11975	0.0102081	standard
7.26802	0.236242	standard
7.29342	0.403227	standard
7.36968	0.136687	standard
7.39349	0.123728	standard
7.42099	0.0590883	standard
2.23912	1.0	standard
3.84045	0.218506	standard
3.85644	0.460529	standard
3.87258	0.304464	standard
3.95481	0.0227808	standard
3.97037	0.0303521	standard
4.00251	0.191797	standard
4.01651	0.299976	standard
4.02606	0.290415	standard
4.04231	0.128617	standard
4.07232	0.0280186	standard
4.08912	0.0143572	standard
7.27285	0.278409	standard
7.29003	0.385791	standard
7.37641	0.119566	standard
7.39355	0.145214	standard
7.41093	0.0673583	standard
2.23912	1.0	standard
3.84474	0.229367	standard
3.85679	0.467996	standard
3.86891	0.293272	standard
3.96839	0.0262511	standard
3.98027	0.0384443	standard
4.00341	0.149843	standard
4.01481	0.332827	standard
4.02696	0.306113	standard
4.03931	0.117229	standard
4.06174	0.0371372	standard
4.07421	0.0191272	standard
7.27519	0.298468	standard
7.28819	0.37798	standard
7.38008	0.111534	standard
7.39306	0.156405	standard
7.40599	0.0726126	standard
2.23912	1.0	standard
3.8473	0.235727	standard
3.85696	0.470247	standard
3.86667	0.287212	standard
3.97647	0.030209	standard
3.98601	0.0470329	standard
4.00444	0.132856	standard
4.01432	0.249119	standard
4.02753	0.235109	standard
4.03767	0.110668	standard
4.05573	0.0461465	standard
4.06559	0.0239234	standard
7.27662	0.308519	standard
7.287	0.372153	standard
7.38235	0.106898	standard
7.39279	0.16286	standard
7.40323	0.0756589	standard
2.23912	1.0	standard
3.84899	0.241215	standard
3.85706	0.471771	standard
3.86515	0.282135	standard
3.98169	0.0337658	standard
3.98965	0.0543736	standard
3.99851	0.0441041	standard
4.00497	0.122659	standard
4.01303	0.206269	standard
4.02056	0.209677	standard
4.02854	0.201995	standard
4.03685	0.106008	standard
4.04293	0.047729	standard
4.05185	0.0538691	standard
4.06009	0.0279542	standard
7.27761	0.3157	standard
7.28626	0.367551	standard
7.38394	0.103773	standard
7.39264	0.166095	standard
7.40135	0.0778402	standard
2.23912	1.0	standard
3.8502	0.244168	standard
3.85713	0.472051	standard
3.86403	0.279578	standard
3.98533	0.0368909	standard
3.99222	0.0603505	standard
3.9996	0.046425	standard
4.00534	0.116271	standard
4.01214	0.191231	standard
4.01979	0.139496	standard
4.02174	0.145879	standard
4.02927	0.189751	standard
4.03628	0.102747	standard
4.04181	0.0496008	standard
4.04919	0.0601072	standard
4.05626	0.0315453	standard
7.27825	0.320233	standard
7.28567	0.363076	standard
7.38513	0.101743	standard
7.39259	0.166739	standard
7.39996	0.0790063	standard
2.23912	1.0	standard
3.85068	0.245152	standard
3.85713	0.472331	standard
3.86359	0.278809	standard
3.98681	0.0383847	standard
3.99321	0.0638243	standard
4	0.0474912	standard
4.00542	0.113328	standard
4.01184	0.186075	standard
4.01839	0.115839	standard
4.02285	0.125012	standard
4.02953	0.185605	standard
4.03609	0.101235	standard
4.04127	0.0507421	standard
4.04815	0.0634157	standard
4.05468	0.033236	standard
7.27849	0.32326	standard
7.28542	0.363553	standard
7.38562	0.101024	standard
7.39255	0.16813	standard
7.39947	0.0801962	standard
2.23912	1.0	standard
3.85107	0.245941	standard
3.85713	0.472244	standard
3.8632	0.277126	standard
3.98799	0.0396838	standard
3.99405	0.0665387	standard
4.00044	0.0486542	standard
4.00551	0.111193	standard
4.01153	0.181863	standard
4.01759	0.106524	standard
4.02362	0.115484	standard
4.02983	0.181617	standard
4.03601	0.099904	standard
4.04081	0.0520802	standard
4.04726	0.0659049	standard
4.05341	0.034626	standard
7.27869	0.324159	standard
7.28522	0.36192	standard
7.38602	0.100335	standard
7.3925	0.169545	standard
7.39897	0.0807993	standard
2.23912	1.0	standard
3.8518	0.248338	standard
3.85718	0.473096	standard
3.86257	0.276012	standard
3.99006	0.0420071	standard
3.99543	0.070949	standard
4.00106	0.0506282	standard
4.0056	0.107217	standard
4.01099	0.17572	standard
4.01636	0.0976449	standard
4.02484	0.105972	standard
4.03033	0.174892	standard
4.03582	0.0974524	standard
4.04019	0.0537665	standard
4.04583	0.0708146	standard
4.05124	0.0375815	standard
7.27909	0.325767	standard
7.28487	0.361368	standard
7.38671	0.0990956	standard
7.3925	0.169007	standard
7.39818	0.0819313	standard
2.23912	1.0	standard
3.85209	0.249333	standard
3.85718	0.472976	standard
3.86232	0.274007	standard
3.99095	0.0432321	standard
3.99603	0.0733269	standard
4.00133	0.052241	standard
4.00559	0.105421	standard
4.01074	0.17327	standard
4.01587	0.09524	standard
4.02534	0.102991	standard
4.03053	0.17245	standard
4.03573	0.0964987	standard
4.03992	0.0543113	standard
4.04524	0.0726836	standard
4.05036	0.0389818	standard
7.27929	0.326966	standard
7.28478	0.360394	standard
7.38701	0.0986913	standard
7.39245	0.170676	standard
7.39789	0.082879	standard
2.23912	1.0	standard
3.85233	0.250773	standard
3.8572	0.47253	standard
3.86202	0.272983	standard
3.99174	0.0444024	standard
3.99652	0.0752258	standard
4.0016	0.0533407	standard
4.00569	0.104414	standard
4.01049	0.170536	standard
4.01537	0.0934571	standard
4.02584	0.0996848	standard
4.03073	0.170146	standard
4.03563	0.0957659	standard
4.03963	0.0546251	standard
4.04475	0.07418	standard
4.04957	0.040772	standard
7.27943	0.330044	standard
7.28458	0.359092	standard
7.3872	0.0973774	standard
7.39245	0.170457	standard
7.39759	0.0832684	standard
2.23912	1.0	standard
3.8535	0.254799	standard
3.8572	0.472551	standard
3.86096	0.268648	standard
3.99499	0.0477242	standard
3.99875	0.0846669	standard
4.00252	0.0578526	standard
4.00567	0.0973975	standard
4.00945	0.159918	standard
4.0132	0.0875058	standard
4.02801	0.0905449	standard
4.03177	0.159808	standard
4.03555	0.0929477	standard
4.03859	0.058745	standard
4.04247	0.0834928	standard
4.04622	0.0455538	standard
7.28003	0.331455	standard
7.28403	0.356307	standard
7.38839	0.0956744	standard
7.3924	0.171361	standard
7.3964	0.0846499	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

N4-(2-chloro-6-methylphenyl)-4-morpholinecarbothioamide

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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