N-(4-chlorophenethyl)hydrazine-1-carbothioamide

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.05816
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C9H12ClN3S/c10-8-3-1-7(2-4-8)5-6-12-9(14)13-11/h1-4H,5-6,11H2,(H2,12,13,14)
	Note 1	21,22?19,20
	Note 2	17,18?15,16

Sample description:

Compound	Type	Concentration
N-(4-chlorophenethyl)hydrazine-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

	15	16	17	18	19	20	21	22
15	7.27	1.5	7.325	0	0	0	0	0
16	0	7.27	0	7.325	0	0	0	0
17	0	0	7.363	1.5	0	0	0	0
18	0	0	0	7.363	0	0	0	0
19	0	0	0	0	2.901	-14.0	7.375	7.375
20	0	0	0	0	0	2.901	7.375	7.375
21	0	0	0	0	0	0	3.772	-14.0
22	0	0	0	0	0	0	0	3.772

Spectra

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

PPM	Amplitude	Peak Type
2.8888	0.512627	standard
2.90104	1.00085	standard
2.91333	0.513788	standard
3.75971	0.513933	standard
3.77195	0.998256	standard
3.78424	0.512487	standard
7.26397	0.742387	standard
7.27607	0.952315	standard
7.3573	0.950629	standard
7.36939	0.743958	standard
2.68373	0.0655911	standard
2.72023	0.0722901	standard
2.89628	0.213147	standard
3.06619	0.17839	standard
3.60685	0.178406	standard
3.77666	0.212952	standard
3.95282	0.0723161	standard
3.98932	0.0656201	standard
7.12341	0.0433271	standard
7.31672	1.0	standard
7.51043	0.0437431	standard
2.77493	0.138061	standard
2.89585	0.357402	standard
3.01436	0.257657	standard
3.65868	0.257675	standard
3.77709	0.356719	standard
3.89811	0.138072	standard
7.17801	0.096155	standard
7.30772	1.0	standard
7.32565	0.999768	standard
7.45542	0.096476	standard
2.8051	0.213704	standard
2.89694	0.51203	standard
2.98793	0.3346	standard
3.68512	0.33462	standard
3.77604	0.510785	standard
3.86795	0.213706	standard
7.20497	0.167035	standard
7.29954	1.0	standard
7.3339	1.0	standard
7.42846	0.16699	standard
2.81599	0.242939	standard
2.89762	0.569087	standard
2.97883	0.36029	standard
3.69421	0.360313	standard
3.77537	0.567624	standard
3.85706	0.242937	standard
7.2137	0.201798	standard
7.2972	0.99918	standard
7.33617	1.00001	standard
7.41974	0.201854	standard
2.82474	0.26892	standard
2.8982	0.61651	standard
2.97143	0.379218	standard
3.70156	0.380168	standard
3.77479	0.614861	standard
3.84831	0.268913	standard
7.2205	0.235067	standard
7.29537	0.999989	standard
7.33807	1.0	standard
7.41291	0.23529	standard
2.86354	0.402422	standard
2.90033	0.849543	standard
2.93722	0.471267	standard
3.73582	0.471313	standard
3.77266	0.846997	standard
3.80951	0.402385	standard
7.24867	0.476403	standard
7.28529	0.999801	standard
7.34808	1.00004	standard
7.38474	0.477129	standard
2.87627	0.468257	standard
2.90077	0.947527	standard
2.92533	0.509623	standard
3.74772	0.509695	standard
3.77222	0.944686	standard
3.79677	0.468193	standard
7.25675	0.611177	standard
7.28099	1.00006	standard
7.35241	0.998934	standard
7.37669	0.611567	standard
2.88256	0.496931	standard
2.90092	0.997432	standard
2.91933	0.522269	standard
3.75372	0.522367	standard
3.77207	0.994378	standard
3.79048	0.49684	standard
7.26052	0.691867	standard
7.27863	1.00025	standard
7.35481	1.00023	standard
7.37292	0.691893	standard
2.88628	0.507778	standard
2.90099	1.0	standard
2.91576	0.513268	standard
3.75728	0.513389	standard
3.772	0.996995	standard
3.78677	0.507664	standard
7.2626	0.719679	standard
7.27712	0.971323	standard
7.35629	0.968841	standard
7.37077	0.721123	standard
2.8888	0.51274	standard
2.90104	1.00085	standard
2.91333	0.513902	standard
3.75971	0.514046	standard
3.77195	0.998257	standard
3.78424	0.512601	standard
7.26397	0.742424	standard
7.27607	0.952739	standard
7.3573	0.951209	standard
7.36939	0.743833	standard
2.89054	0.51196	standard
2.90104	1.00116	standard
2.9116	0.510031	standard
3.76144	0.5102	standard
3.77195	0.997636	standard
3.78251	0.511799	standard
7.26495	0.752661	standard
7.27536	0.932552	standard
7.35809	0.9366	standard
7.36849	0.7525	standard
2.89123	0.51195	standard
2.90104	1.00133	standard
2.91096	0.511599	standard
3.76209	0.511776	standard
3.77195	0.997285	standard
3.78181	0.511777	standard
7.26535	0.762038	standard
7.27507	0.926102	standard
7.35838	0.930568	standard
7.36809	0.757162	standard
2.89193	0.511368	standard
2.90107	1.00037	standard
2.91026	0.511178	standard
3.76278	0.511465	standard
3.7719	0.999965	standard
3.78112	0.511084	standard
7.26564	0.761394	standard
7.27476	0.924799	standard
7.35868	0.925221	standard
7.36769	0.765636	standard
2.89292	0.510295	standard
2.90109	1.0	standard
2.90927	0.510294	standard
3.76377	0.51051	standard
3.7719	0.998016	standard
3.78013	0.510087	standard
7.26623	0.770583	standard
7.27427	0.918123	standard
7.35917	0.918245	standard
7.36721	0.770447	standard
2.89336	0.511392	standard
2.90109	1.0	standard
2.90887	0.51006	standard
3.76417	0.510285	standard
3.7719	0.997783	standard
3.77968	0.511172	standard
7.26643	0.775612	standard
7.27408	0.909468	standard
7.35937	0.917441	standard
7.36691	0.775955	standard
2.89376	0.511426	standard
2.90109	1.0	standard
2.90848	0.50996	standard
3.76457	0.510198	standard
3.7719	0.997541	standard
3.77928	0.511194	standard
7.26669	0.777937	standard
7.27388	0.908954	standard
7.35946	0.901423	standard
7.36672	0.781278	standard
2.89544	0.511333	standard
2.90109	1.0	standard
2.90679	0.508927	standard
3.76625	0.509236	standard
3.7719	0.995796	standard
3.7776	0.511033	standard
7.26761	0.798239	standard
7.27309	0.896696	standard
7.36024	0.88647	standard
7.36583	0.79778	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

N-(4-chlorophenethyl)hydrazine-1-carbothioamide

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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