N1-(2,6-diethylphenyl)hydrazine-1-carbothioamide

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.03821
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C11H17N3S/c1-3-8-6-5-7-9(4-2)10(8)13-11(15)14-12/h5-7H,3-4,12H2,1-2H3,(H2,13,14,15)
	Note 1	None

Sample description:

Compound	Type	Concentration
N1-(2,6-diethylphenyl)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

	16	17	18	19	20	21	22	23	24	25	26	27	28
16	1.159	-14.0	-14.0	0	0	0	8.164	8.164	0	0	0	0	0
17	0	1.159	-14.0	0	0	0	8.164	8.164	0	0	0	0	0
18	0	0	1.159	0	0	0	8.164	8.164	0	0	0	0	0
19	0	0	0	1.159	-14.0	-14.0	0	0	8.164	8.164	0	0	0
20	0	0	0	0	1.159	-14.0	0	0	8.164	8.164	0	0	0
21	0	0	0	0	0	1.159	0	0	8.164	8.164	0	0	0
22	0	0	0	0	0	0	2.526	-14.792	0	0	0	0	0
23	0	0	0	0	0	0	0	2.569	0	0	0	0	0
24	0	0	0	0	0	0	0	0	2.526	-14.792	0	0	0
25	0	0	0	0	0	0	0	0	0	2.569	0	0	0
26	0	0	0	0	0	0	0	0	0	0	7.334	7.699	7.699
27	0	0	0	0	0	0	0	0	0	0	0	7.232	1.5
28	0	0	0	0	0	0	0	0	0	0	0	0	7.232

Spectra

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

PPM	Amplitude	Peak Type
1.14558	0.508155	standard
1.15913	1.00086	standard
1.17277	0.50957	standard
2.49018	0.0231515	standard
2.50373	0.0648718	standard
2.5152	0.0883687	standard
2.51698	0.0883714	standard
2.52845	0.197578	standard
2.5419	0.216671	standard
2.55364	0.217824	standard
2.56717	0.197102	standard
2.57849	0.0864523	standard
2.58053	0.0867488	standard
2.59179	0.0643085	standard
2.6054	0.0230024	standard
7.22554	0.269881	standard
7.23831	0.362325	standard
7.32233	0.107523	standard
7.33504	0.133616	standard
7.3479	0.0666723	standard
0.947529	0.348772	standard
1.15257	0.981493	standard
1.34263	0.657477	standard
2.25805	0.241565	standard
2.28029	0.236864	standard
2.45512	0.533372	standard
2.66294	0.395661	standard
2.85026	0.102316	standard
2.89241	0.0935892	standard
7.00587	0.0219701	standard
7.26571	1.0	standard
7.53275	0.0168681	standard
7.59276	0.0147441	standard
1.01893	0.395653	standard
1.15382	1.0	standard
1.28691	0.598271	standard
2.35512	0.228333	standard
2.48499	0.509698	standard
2.62241	0.415028	standard
2.75157	0.110932	standard
2.76784	0.107116	standard
7.09544	0.0324443	standard
7.205	0.171266	standard
7.26212	0.747689	standard
7.33162	0.153457	standard
7.44685	0.0219462	standard
7.5015	0.0181651	standard
1.05432	0.420025	standard
1.15573	1.0	standard
1.25684	0.567404	standard
2.4009	0.222575	standard
2.50055	0.494917	standard
2.60312	0.412957	standard
2.70079	0.114069	standard
7.13851	0.0451011	standard
7.20514	0.14285	standard
7.25833	0.595469	standard
7.2809	0.360586	standard
7.33349	0.120685	standard
7.40629	0.0287284	standard
7.45637	0.0219234	standard
1.06618	0.429789	standard
1.15641	1.0	standard
1.24648	0.55646	standard
2.25574	0.00381012	standard
2.41657	0.218483	standard
2.50573	0.486604	standard
2.5967	0.407831	standard
2.68329	0.11348	standard
2.69077	0.111392	standard
7.1523	0.0519331	standard
7.206	0.136928	standard
7.25704	0.550957	standard
7.28525	0.302136	standard
7.3338	0.112394	standard
7.39359	0.0325345	standard
7.4415	0.0238724	standard
1.07561	0.43982	standard
1.15689	1.0	standard
1.23811	0.550304	standard
2.28291	0.00413012	standard
2.42922	0.213016	standard
2.50984	0.476637	standard
2.59162	0.399619	standard
2.66908	0.113254	standard
2.67654	0.110867	standard
7.16296	0.0590373	standard
7.20689	0.133979	standard
7.2558	0.519255	standard
7.28799	0.266358	standard
7.33398	0.106917	standard
7.38384	0.0365311	standard
7.42967	0.0258712	standard
1.11784	0.485536	standard
1.15863	1.00005	standard
1.19939	0.517903	standard
2.40844	0.00834902	standard
2.44899	0.0196491	standard
2.48287	0.112472	standard
2.49184	0.119232	standard
2.52289	0.278512	standard
2.53337	0.279195	standard
2.56314	0.27708	standard
2.5747	0.267332	standard
2.60348	0.104854	standard
2.61605	0.0936306	standard
2.64884	0.0176733	standard
2.69021	0.00695004	standard
7.20558	0.124701	standard
7.21517	0.150064	standard
7.24766	0.403811	standard
7.30398	0.160876	standard
7.33441	0.09541	standard
7.34802	0.0699671	standard
7.37861	0.0424498	standard
1.13178	0.500633	standard
1.15897	1.00001	standard
1.18615	0.510292	standard
2.45013	0.0127315	standard
2.47721	0.0324568	standard
2.49966	0.0932075	standard
2.51537	0.102182	standard
2.52646	0.238367	standard
2.54255	0.245279	standard
2.55335	0.249486	standard
2.56988	0.237262	standard
2.58015	0.104496	standard
2.59707	0.0885561	standard
2.61919	0.0317544	standard
2.64654	0.0118627	standard
7.21951	0.188349	standard
7.24347	0.376672	standard
7.31222	0.133069	standard
7.33458	0.101562	standard
7.34024	0.0905664	standard
7.36277	0.0526322	standard
1.13866	0.505684	standard
1.15908	1.0	standard
1.17951	0.508167	standard
2.47045	0.0166446	standard
2.49082	0.0454241	standard
2.50771	0.0891711	standard
2.52758	0.278875	standard
2.54784	0.409278	standard
2.56813	0.282568	standard
2.58843	0.0874206	standard
2.60507	0.0445964	standard
2.62553	0.0163135	standard
7.22204	0.227974	standard
7.24095	0.369065	standard
7.31708	0.119934	standard
7.33478	0.111718	standard
7.33721	0.106996	standard
7.35524	0.0590807	standard
1.14283	0.506983	standard
1.15913	1.0006	standard
1.17544	0.507916	standard
2.48245	0.0201715	standard
2.49871	0.056035	standard
2.51229	0.0879632	standard
2.51439	0.0813277	standard
2.5283	0.209564	standard
2.53452	0.0991023	standard
2.54456	0.217847	standard
2.55102	0.216253	standard
2.56094	0.0986859	standard
2.56739	0.209588	standard
2.58107	0.0793165	standard
2.58354	0.0867911	standard
2.59697	0.0555714	standard
2.61334	0.0198375	standard
7.22417	0.255221	standard
7.23946	0.363495	standard
7.32015	0.112338	standard
7.33503	0.123228	standard
7.35078	0.0634745	standard
1.14558	0.508151	standard
1.15913	1.00086	standard
1.17277	0.509661	standard
2.49018	0.0231325	standard
2.50373	0.0647507	standard
2.5152	0.0884725	standard
2.51698	0.0884109	standard
2.52845	0.197176	standard
2.5419	0.216737	standard
2.55364	0.2178	standard
2.56717	0.197044	standard
2.57849	0.0865804	standard
2.58053	0.0867163	standard
2.59179	0.0644295	standard
2.6054	0.0229304	standard
7.22554	0.269867	standard
7.23831	0.362307	standard
7.32233	0.107518	standard
7.33504	0.13361	standard
7.3479	0.0666683	standard
1.14748	0.508208	standard
1.15918	1.0	standard
1.17086	0.509299	standard
2.49563	0.0254515	standard
2.50727	0.0717813	standard
2.5171	0.0875913	standard
2.51868	0.092894	standard
2.52841	0.190008	standard
2.54004	0.190449	standard
2.54351	0.0909117	standard
2.55187	0.0905529	standard
2.55538	0.189933	standard
2.56707	0.189381	standard
2.57673	0.0922901	standard
2.57842	0.0869553	standard
2.58822	0.0710106	standard
2.59995	0.0252964	standard
7.22657	0.28211	standard
7.23757	0.356859	standard
7.32392	0.103934	standard
7.33489	0.140038	standard
7.34592	0.0689141	standard
1.14828	0.507755	standard
1.15918	1.0	standard
1.17009	0.508294	standard
2.49781	0.0265135	standard
2.50865	0.0745993	standard
2.51799	0.089307	standard
2.51929	0.0967747	standard
2.52841	0.187292	standard
2.53923	0.181339	standard
2.5453	0.0756648	standard
2.55008	0.0756895	standard
2.55619	0.181165	standard
2.56707	0.1865	standard
2.57605	0.0940767	standard
2.57775	0.0855103	standard
2.5868	0.074445	standard
2.59767	0.0263445	standard
7.22701	0.286772	standard
7.23722	0.35744	standard
7.32461	0.102618	standard
7.33481	0.14459	standard
7.34503	0.0699172	standard
1.14897	0.507499	standard
1.15918	1.0	standard
1.16939	0.507631	standard
2.4997	0.0273666	standard
2.50984	0.0772634	standard
2.51852	0.0873319	standard
2.5199	0.0976844	standard
2.52834	0.183333	standard
2.5385	0.177509	standard
2.5469	0.0833653	standard
2.54848	0.0834331	standard
2.55688	0.176548	standard
2.56714	0.183994	standard
2.57555	0.0971143	standard
2.57701	0.0866648	standard
2.58561	0.0767418	standard
2.59579	0.0272085	standard
7.22731	0.286627	standard
7.23692	0.354208	standard
7.32521	0.101397	standard
7.33476	0.146115	standard
7.34434	0.0707432	standard
1.15014	0.508324	standard
1.15918	1.0	standard
1.16828	0.508588	standard
2.50277	0.0289586	standard
2.51183	0.0820394	standard
2.52073	0.101281	standard
2.52828	0.17987	standard
2.53731	0.171509	standard
2.54647	0.0703228	standard
2.54892	0.0702901	standard
2.55814	0.171269	standard
2.56714	0.179349	standard
2.57462	0.100494	standard
2.57587	0.0864365	standard
2.58363	0.0816519	standard
2.59271	0.0287035	standard
7.2279	0.296566	standard
7.23643	0.348661	standard
7.3262	0.0994605	standard
7.33467	0.150351	standard
7.34325	0.072137	standard
1.15063	0.508713	standard
1.15918	1.0	standard
1.16778	0.508849	standard
2.50406	0.0296876	standard
2.51262	0.0838499	standard
2.5211	0.10386	standard
2.52821	0.177981	standard
2.53678	0.169444	standard
2.54532	0.0630999	standard
2.54997	0.0627552	standard
2.55864	0.168653	standard
2.56721	0.17744	standard
2.57431	0.102554	standard
2.5828	0.0837786	standard
2.59143	0.0294185	standard
7.22815	0.301377	standard
7.23623	0.355168	standard
7.32659	0.0986444	standard
7.33467	0.149038	standard
7.34275	0.0728051	standard
1.15103	0.508948	standard
1.15918	1.0	standard
1.16734	0.50876	standard
2.50515	0.0302875	standard
2.51331	0.0859414	standard
2.5214	0.105887	standard
2.52818	0.176591	standard
2.53632	0.167021	standard
2.54442	0.0606242	standard
2.55097	0.0605052	standard
2.5591	0.167146	standard
2.56724	0.17628	standard
2.57401	0.104888	standard
2.58204	0.0858048	standard
2.59024	0.0302275	standard
7.22835	0.302234	standard
7.23603	0.353869	standard
7.32689	0.0979624	standard
7.33462	0.151998	standard
7.34226	0.0734591	standard
1.15294	0.508909	standard
1.15918	1.0	standard
1.1655	0.507535	standard
2.51021	0.0330916	standard
2.51649	0.0940705	standard
2.52266	0.113307	standard
2.52788	0.168157	standard
2.5341	0.157803	standard
2.54035	0.0556229	standard
2.55494	0.0553869	standard
2.56122	0.157259	standard
2.56751	0.168326	standard
2.57269	0.112397	standard
2.57887	0.0942561	standard
2.58518	0.0331446	standard
7.22929	0.308918	standard
7.23524	0.345611	standard
7.32858	0.0947334	standard
7.33452	0.155415	standard
7.34037	0.0759271	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

N1-(2,6-diethylphenyl)hydrazine-1-carbothioamide

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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