N1-phenethylhydrazine-1-carbothioamide

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.04604
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C9H13N3S/c10-12-9(13)11-7-6-8-4-2-1-3-5-8/h1-5H,6-7,10H2,(H2,11,12,13)
	Note 1	21,22?19,20

Sample description:

Compound	Type	Concentration
N1-phenethylhydrazine-1-carbothioamide	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
14	7.3	7.827	7.827	0	0	0	0	0	0
15	0	7.382	1.5	7.827	0	0	0	0	0
16	0	0	7.382	0	7.827	0	0	0	0
17	0	0	0	7.324	1.5	0	0	0	0
18	0	0	0	0	7.324	0	0	0	0
19	0	0	0	0	0	2.924	-14.0	7.497	7.497
20	0	0	0	0	0	0	2.924	7.497	7.497
21	0	0	0	0	0	0	0	3.785	-14.0
22	0	0	0	0	0	0	0	0	3.785

Spectra

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

PPM	Amplitude	Peak Type
2.91114	0.514811	standard
2.92353	0.976871	standard
2.93593	0.5277	standard
3.77282	0.527489	standard
3.78524	0.976368	standard
3.79766	0.514223	standard
7.28625	0.197209	standard
7.29897	0.446924	standard
7.31666	0.775379	standard
7.32947	1.0	standard
7.37055	0.609866	standard
7.38313	0.778644	standard
7.39571	0.321945	standard
2.7354	0.0784261	standard
2.91414	0.203236	standard
3.08588	0.176577	standard
3.62287	0.17652	standard
3.79471	0.203252	standard
3.97364	0.0785301	standard
7.34223	1.0	standard
2.79372	0.1009	standard
2.91625	0.23742	standard
3.03757	0.172017	standard
3.67123	0.172172	standard
3.79253	0.237459	standard
3.91512	0.100943	standard
7.34228	1.0	standard
2.8266	0.119471	standard
2.91896	0.26746	standard
3.01117	0.177135	standard
3.69763	0.177017	standard
3.78984	0.26724	standard
3.88224	0.119481	standard
7.34238	1.0	standard
2.83763	0.12879	standard
2.91983	0.283048	standard
3.00204	0.182387	standard
3.70676	0.182275	standard
3.78893	0.283075	standard
3.87112	0.128811	standard
7.34239	1.0	standard
2.84643	0.137562	standard
2.92052	0.298097	standard
2.99464	0.18782	standard
3.71415	0.187994	standard
3.78825	0.297944	standard
3.86232	0.137591	standard
7.34239	1.0	standard
2.88565	0.280146	standard
2.9228	0.566394	standard
2.96009	0.326404	standard
3.74876	0.326567	standard
3.78595	0.56648	standard
3.8231	0.280163	standard
7.33708	1.0	standard
7.37976	0.360668	standard
2.89849	0.393467	standard
2.92327	0.777287	standard
2.94811	0.43586	standard
3.76064	0.435782	standard
3.78551	0.776818	standard
3.81031	0.393747	standard
7.27219	0.137555	standard
7.31054	0.603097	standard
7.3337	1.00001	standard
7.36171	0.668933	standard
7.38574	0.507024	standard
7.40979	0.19442	standard
2.90479	0.450422	standard
2.92341	0.878483	standard
2.94204	0.48618	standard
3.76671	0.486182	standard
3.78534	0.878486	standard
3.80396	0.450425	standard
7.27918	0.165408	standard
7.29806	0.411384	standard
7.31455	0.818135	standard
7.33179	1.00005	standard
7.36591	0.643963	standard
7.38445	0.645181	standard
7.40299	0.247127	standard
2.90863	0.492082	standard
2.92351	0.938374	standard
2.93839	0.507349	standard
3.77036	0.507034	standard
3.78529	0.93737	standard
3.80017	0.491655	standard
7.28342	0.183511	standard
7.29861	0.430057	standard
7.31476	0.901884	standard
7.33043	1.00002	standard
7.36862	0.625912	standard
7.38361	0.727094	standard
7.3986	0.289814	standard
2.91114	0.514342	standard
2.92353	0.977856	standard
2.93593	0.52722	standard
3.77282	0.527008	standard
3.78524	0.977353	standard
3.79766	0.513754	standard
7.28625	0.197208	standard
7.29897	0.446923	standard
7.31666	0.775378	standard
7.32947	1.0	standard
7.37055	0.609868	standard
7.38313	0.778641	standard
7.39571	0.321944	standard
2.91291	0.53258	standard
2.92356	1.00035	standard
2.9342	0.532579	standard
3.77455	0.53258	standard
3.78519	1.00036	standard
3.79584	0.532581	standard
7.28829	0.206049	standard
7.29923	0.45544	standard
7.31051	0.420137	standard
7.31797	0.756462	standard
7.32876	0.992713	standard
7.37204	0.598291	standard
7.38286	0.806319	standard
7.39367	0.344762	standard
2.91365	0.532255	standard
2.92356	1.0004	standard
2.93351	0.532387	standard
3.77524	0.532355	standard
3.78519	1.00016	standard
3.79515	0.532355	standard
7.28912	0.20806	standard
7.29932	0.454928	standard
7.30973	0.384507	standard
7.31837	0.751338	standard
7.32847	0.981147	standard
7.37264	0.586965	standard
7.38275	0.813025	standard
7.39287	0.350173	standard
2.9143	0.533147	standard
2.92356	1.00045	standard
2.93292	0.532111	standard
3.77593	0.533148	standard
3.78519	1.00046	standard
3.79456	0.532112	standard
7.28981	0.20788	standard
7.29937	0.453959	standard
7.3091	0.361432	standard
7.31878	0.749806	standard
7.32819	0.976298	standard
7.37316	0.577406	standard
7.38267	0.816329	standard
7.39214	0.357189	standard
2.91533	0.532334	standard
2.92361	1.0	standard
2.93189	0.532334	standard
3.77691	0.532048	standard
3.78519	0.999408	standard
3.79347	0.532048	standard
7.29098	0.210631	standard
7.29951	0.453588	standard
7.30812	0.332611	standard
7.31937	0.752923	standard
7.32778	0.955352	standard
7.37408	0.56459	standard
7.38253	0.818589	standard
7.39096	0.367133	standard
2.91577	0.532065	standard
2.92361	1.0	standard
2.93144	0.532064	standard
3.7773	0.531417	standard
3.78519	0.999031	standard
3.79303	0.53236	standard
7.29144	0.211908	standard
7.29955	0.452373	standard
7.30771	0.323081	standard
7.31964	0.754767	standard
7.32759	0.950014	standard
7.37447	0.556526	standard
7.38247	0.822342	standard
7.39048	0.369208	standard
2.91617	0.532048	standard
2.92361	1.0	standard
2.93105	0.532048	standard
3.7777	0.531366	standard
3.78519	0.998943	standard
3.79263	0.532378	standard
7.29188	0.211975	standard
7.2996	0.455155	standard
7.30735	0.313529	standard
7.31986	0.757677	standard
7.32742	0.944704	standard
7.37481	0.550635	standard
7.38243	0.82485	standard
7.39005	0.374621	standard
2.91789	0.5325	standard
2.92361	1.0	standard
2.92933	0.532499	standard
3.77942	0.532444	standard
3.78514	0.999594	standard
3.79091	0.530984	standard
7.29379	0.219941	standard
7.29973	0.454544	standard
7.3057	0.289842	standard
7.32086	0.774901	standard
7.32662	0.920027	standard
7.37641	0.528656	standard
7.38222	0.829047	standard
7.38813	0.390361	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

N1-phenethylhydrazine-1-carbothioamide

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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