N2-phenyl-5-methyl-4,5-dihydro-1,3-thiazol-2-amine

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.07453
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H12N2S/c1-8-7-11-10(13-8)12-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)/t8-/m0/s1
	Note 1	None

Sample description:

Compound	Type	Concentration
N2-phenyl-5-methyl-4,5-dihydro-1,3-thiazol-2-amine	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	23	24
14	1.447	-14.0	-14.0	0	0	0	0	0	0	0	7.436
15	0	1.447	-14.0	0	0	0	0	0	0	0	7.436
16	0	0	1.447	0	0	0	0	0	0	0	7.436
17	0	0	0	7.297	7.627	7.627	1.585	1.585	0	0	0
18	0	0	0	0	7.446	1.5	7.627	0	0	0	0
19	0	0	0	0	0	7.446	0	7.627	0	0	0
20	0	0	0	0	0	0	7.23	1.5	0	0	0
21	0	0	0	0	0	0	0	7.23	0	0	0
22	0	0	0	0	0	0	0	0	3.579	-12.395	5.441
23	0	0	0	0	0	0	0	0	0	3.964	5.441
24	0	0	0	0	0	0	0	0	0	0	4.076

Spectra

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

PPM	Amplitude	Peak Type
1.4407	0.999959	standard
1.45298	1.00001	standard
3.56356	0.168898	standard
3.57246	0.177304	standard
3.58413	0.19383	standard
3.59302	0.187354	standard
3.9498	0.176224	standard
3.9587	0.205038	standard
3.97035	0.165279	standard
3.97928	0.182654	standard
4.04914	0.0356439	standard
4.06103	0.106794	standard
4.0706	0.178464	standard
4.08231	0.174665	standard
4.09184	0.0970436	standard
4.10359	0.0313495	standard
7.22262	0.622744	standard
7.22446	0.68162	standard
7.23524	0.725195	standard
7.23705	0.716962	standard
7.28424	0.162791	standard
7.29691	0.36527	standard
7.30959	0.22106	standard
7.43365	0.553736	standard
7.44623	0.924311	standard
7.45883	0.413449	standard
1.36271	0.391333	standard
1.52708	0.427801	standard
3.26823	0.0212051	standard
3.43774	0.0509291	standard
3.59525	0.0993552	standard
3.77373	0.251132	standard
3.89945	0.224731	standard
4.13681	0.119835	standard
7.10902	0.105328	standard
7.30966	0.974152	standard
7.35107	1.0	standard
7.55417	0.0819921	standard
7.63312	0.0464131	standard
1.38891	0.593101	standard
1.50269	0.630879	standard
3.42138	0.0417431	standard
3.49428	0.0933561	standard
3.60256	0.158396	standard
3.71581	0.156206	standard
3.83692	0.168693	standard
3.92013	0.290691	standard
4.05632	0.186716	standard
4.08979	0.192329	standard
4.24115	0.0532921	standard
4.3567	0.0181901	standard
7.28876	1.0	standard
7.36494	0.983639	standard
7.43279	0.356958	standard
7.5046	0.186246	standard
7.57381	0.0845403	standard
7.62301	0.0440721	standard
1.40243	0.760167	standard
1.48994	0.801679	standard
3.45748	0.0651701	standard
3.51888	0.129974	standard
3.60421	0.201361	standard
3.67172	0.163141	standard
3.86604	0.189157	standard
3.92896	0.313801	standard
4.03435	0.270373	standard
4.07256	0.266685	standard
4.12986	0.137398	standard
4.19969	0.0696501	standard
4.28608	0.0235671	standard
7.18797	0.407008	standard
7.25038	0.612359	standard
7.2792	1.0	standard
7.33801	0.514955	standard
7.37723	0.901116	standard
7.42924	0.36681	standard
7.45851	0.33016	standard
7.47447	0.317105	standard
7.54294	0.1268	standard
1.40728	0.862809	standard
1.48535	0.904784	standard
3.47166	0.0782362	standard
3.52693	0.147407	standard
3.60338	0.221048	standard
3.66175	0.176978	standard
3.87539	0.198523	standard
3.9317	0.324894	standard
4.02901	0.313712	standard
4.06328	0.29792	standard
4.1251	0.15375	standard
4.18561	0.0797301	standard
4.26238	0.0268181	standard
7.19301	0.488979	standard
7.25017	0.739407	standard
7.27282	1.0	standard
7.3358	0.478402	standard
7.3642	0.650202	standard
7.38327	0.917036	standard
7.43433	0.358376	standard
7.46141	0.43708	standard
7.53259	0.154284	standard
1.41128	0.907757	standard
1.48153	0.944169	standard
3.48357	0.0869961	standard
3.5332	0.155111	standard
3.60208	0.226164	standard
3.65377	0.178766	standard
3.88281	0.198551	standard
3.93391	0.320747	standard
4.02724	0.328649	standard
4.05091	0.3138	standard
4.12004	0.161706	standard
4.1744	0.0848663	standard
4.24363	0.0282981	standard
7.19571	0.539476	standard
7.25079	0.821568	standard
7.26818	1.0	standard
7.3345	0.433715	standard
7.35584	0.490113	standard
7.38748	0.834061	standard
7.46068	0.524482	standard
7.52443	0.173081	standard
1.42875	0.994616	standard
1.46469	1.0	standard
3.53296	0.142195	standard
3.55842	0.170333	standard
3.59326	0.207429	standard
3.61868	0.205516	standard
3.92146	0.181418	standard
3.94801	0.246602	standard
3.98311	0.124294	standard
4.00778	0.253141	standard
4.03347	0.151069	standard
4.06236	0.180143	standard
4.09633	0.172188	standard
4.12435	0.092623	standard
4.15926	0.030307	standard
7.21283	0.627409	standard
7.24987	0.881353	standard
7.28037	0.179847	standard
7.29304	0.378789	standard
7.32325	0.244563	standard
7.33031	0.295645	standard
7.3685	0.0314983	standard
7.41296	0.678268	standard
7.44946	0.79747	standard
7.48645	0.280104	standard
1.43458	1.00006	standard
1.45901	0.999772	standard
3.54815	0.156189	standard
3.56571	0.171998	standard
3.58904	0.198083	standard
3.60657	0.200316	standard
3.93548	0.176837	standard
3.95323	0.22389	standard
3.97629	0.142323	standard
3.99412	0.195684	standard
4.023	0.0515861	standard
4.04677	0.119025	standard
4.06584	0.178043	standard
4.08904	0.17093	standard
4.10788	0.0929593	standard
4.13135	0.0301308	standard
7.21877	0.652622	standard
7.24372	0.754635	standard
7.27012	0.156849	standard
7.2954	0.364783	standard
7.32061	0.255062	standard
7.42265	0.609675	standard
7.44749	0.866267	standard
7.47255	0.340389	standard
1.43761	0.997693	standard
1.45603	1.00001	standard
3.55589	0.161504	standard
3.56918	0.174454	standard
3.58663	0.1949	standard
3.59992	0.193001	standard
3.94257	0.175365	standard
3.95594	0.214343	standard
3.97331	0.153404	standard
3.98673	0.187217	standard
4.03605	0.0404111	standard
4.0538	0.11107	standard
4.06809	0.175803	standard
4.08561	0.172816	standard
4.09979	0.0952297	standard
4.11743	0.0304861	standard
7.22163	0.666663	standard
7.23783	0.726728	standard
7.24041	0.734762	standard
7.27729	0.15402	standard
7.29629	0.363511	standard
7.31526	0.237513	standard
7.428	0.579244	standard
7.44677	0.895527	standard
7.46565	0.377089	standard
1.43945	0.998979	standard
1.4542	1.00008	standard
3.5605	0.166856	standard
3.57116	0.176091	standard
3.58513	0.193998	standard
3.59583	0.18911	standard
3.9469	0.176373	standard
3.95759	0.208457	standard
3.97155	0.160766	standard
3.98227	0.18428	standard
4.04384	0.0370116	standard
4.05805	0.108651	standard
4.06955	0.177485	standard
4.0836	0.174662	standard
4.09496	0.0965655	standard
4.10915	0.0307032	standard
7.22112	0.610039	standard
7.22338	0.676536	standard
7.23626	0.726208	standard
7.2384	0.72138	standard
7.28152	0.158629	standard
7.29668	0.365572	standard
7.31185	0.227986	standard
7.43138	0.566288	standard
7.44644	0.915711	standard
7.46159	0.399022	standard
1.4407	1.00006	standard
1.45298	0.999783	standard
3.56356	0.168957	standard
3.57246	0.177298	standard
3.58413	0.193489	standard
3.59302	0.187164	standard
3.9498	0.176109	standard
3.9587	0.204879	standard
3.97035	0.165266	standard
3.97928	0.182763	standard
4.04914	0.0356397	standard
4.06103	0.106772	standard
4.0706	0.178373	standard
4.08231	0.174784	standard
4.09184	0.0970446	standard
4.10359	0.0313485	standard
7.22262	0.622622	standard
7.22446	0.681486	standard
7.23524	0.725053	standard
7.23705	0.716823	standard
7.28424	0.162759	standard
7.29691	0.365198	standard
7.30959	0.221017	standard
7.43365	0.553626	standard
7.44623	0.924124	standard
7.45883	0.413365	standard
1.44158	1.00002	standard
1.45212	0.999972	standard
3.56572	0.170596	standard
3.57335	0.17886	standard
3.58338	0.191791	standard
3.59105	0.185321	standard
3.95186	0.176582	standard
3.95948	0.201952	standard
3.96947	0.168585	standard
3.97718	0.181978	standard
4.05297	0.0350238	standard
4.06313	0.105754	standard
4.07133	0.177954	standard
4.08141	0.174645	standard
4.08953	0.097229	standard
4.09959	0.0314695	standard
7.22362	0.626531	standard
7.2253	0.685146	standard
7.23448	0.719835	standard
7.23605	0.706218	standard
7.28617	0.166009	standard
7.29705	0.365876	standard
7.30791	0.216953	standard
7.43532	0.546958	standard
7.44611	0.930564	standard
7.45696	0.424405	standard
1.44189	1.00004	standard
1.45176	1.00013	standard
3.56661	0.17158	standard
3.57375	0.179713	standard
3.58303	0.192223	standard
3.59018	0.184986	standard
3.9527	0.175807	standard
3.95987	0.200715	standard
3.96916	0.170208	standard
3.97631	0.182014	standard
4.05454	0.0348212	standard
4.06395	0.105928	standard
4.0716	0.177509	standard
4.08102	0.174917	standard
4.08863	0.0980122	standard
4.09803	0.0315089	standard
7.22405	0.630388	standard
7.22561	0.68624	standard
7.23416	0.71777	standard
7.23571	0.700462	standard
7.28697	0.16716	standard
7.29713	0.366517	standard
7.30727	0.214744	standard
7.43601	0.542316	standard
7.44607	0.933956	standard
7.45616	0.428794	standard
1.4422	0.999763	standard
1.45146	1.00013	standard
3.5674	0.171922	standard
3.57405	0.180046	standard
3.58283	0.191942	standard
3.58947	0.183901	standard
3.95344	0.176311	standard
3.96009	0.199998	standard
3.96886	0.171095	standard
3.97557	0.181547	standard
4.0558	0.034466	standard
4.06473	0.10555	standard
4.07188	0.177845	standard
4.0807	0.175372	standard
4.08781	0.097738	standard
4.09666	0.0315942	standard
7.22444	0.633125	standard
7.2259	0.688153	standard
7.23388	0.716481	standard
7.23537	0.695273	standard
7.28762	0.168967	standard
7.29713	0.365078	standard
7.30663	0.213848	standard
7.4366	0.538896	standard
7.44604	0.936861	standard
7.45551	0.432815	standard
1.44276	0.999676	standard
1.45097	1.00013	standard
3.56868	0.173003	standard
3.57455	0.18095	standard
3.58233	0.191072	standard
3.58829	0.183571	standard
3.95462	0.176493	standard
3.96058	0.197853	standard
3.96836	0.17269	standard
3.97433	0.181026	standard
4.05806	0.0341781	standard
4.06596	0.104603	standard
4.07234	0.177012	standard
4.08016	0.175019	standard
4.08651	0.0983118	standard
4.09442	0.031528	standard
7.22503	0.634538	standard
7.22634	0.691574	standard
7.23352	0.722316	standard
7.23473	0.700934	standard
7.28876	0.171639	standard
7.29724	0.362309	standard
7.30564	0.210301	standard
7.43759	0.528904	standard
7.446	0.943343	standard
7.45442	0.437926	standard
1.44298	1.00013	standard
1.45076	0.999783	standard
3.56917	0.174176	standard
3.57485	0.182334	standard
3.58213	0.1895	standard
3.5878	0.18167	standard
3.95512	0.175109	standard
3.96078	0.195552	standard
3.96816	0.174626	standard
3.97384	0.18221	standard
4.05904	0.034129	standard
4.06654	0.104415	standard
4.07254	0.177442	standard
4.07996	0.175223	standard
4.08599	0.0987768	standard
4.09344	0.0315652	standard
7.22529	0.635684	standard
7.22655	0.691332	standard
7.23329	0.715851	standard
7.23452	0.695464	standard
7.2892	0.171287	standard
7.29723	0.362348	standard
7.30524	0.209119	standard
7.43803	0.532785	standard
7.44598	0.93706	standard
7.45395	0.439486	standard
1.44317	0.998795	standard
1.45057	1.00013	standard
3.56967	0.174367	standard
3.57505	0.182317	standard
3.58203	0.188009	standard
3.58732	0.181922	standard
3.9556	0.175285	standard
3.96098	0.195095	standard
3.96796	0.175343	standard
3.97335	0.181947	standard
4.05993	0.0341969	standard
4.06697	0.103993	standard
4.07268	0.176789	standard
4.07975	0.175586	standard
4.08549	0.0988584	standard
4.09256	0.0316223	standard
7.22557	0.63966	standard
7.22675	0.696201	standard
7.23312	0.717548	standard
7.2343	0.689083	standard
7.2896	0.172548	standard
7.29723	0.362782	standard
7.30485	0.208712	standard
7.4384	0.525763	standard
7.44595	0.940412	standard
7.4535	0.44526	standard
1.44396	1.00013	standard
1.44968	1.00008	standard
3.57174	0.176831	standard
3.57584	0.184348	standard
3.58123	0.187413	standard
3.58534	0.179979	standard
3.95767	0.175305	standard
3.96178	0.192256	standard
3.96716	0.17961	standard
3.97127	0.181791	standard
4.06364	0.0336833	standard
4.06902	0.103671	standard
4.07346	0.17636	standard
4.07888	0.176665	standard
4.08326	0.0990028	standard
4.08875	0.031818	standard
7.22659	0.657527	standard
7.22748	0.70995	standard
7.2324	0.706515	standard
7.23331	0.674784	standard
7.2915	0.175608	standard
7.2973	0.366812	standard
7.30317	0.205525	standard
7.44006	0.510196	standard
7.44587	0.945616	standard
7.45173	0.458023	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

N2-phenyl-5-methyl-4,5-dihydro-1,3-thiazol-2-amine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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