N1-(1,3-thiazolan-2-yliden)-2-ethoxyaniline

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.01220
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C11H14N2OS/c1-2-14-10-6-4-3-5-9(10)13-11-12-7-8-15-11/h3-6H,2,7-8H2,1H3,(H,12,13)
	Note 1	25,26,27,28 broad
	Note 2	23?24
	Note 3	21?22

Sample description:

Compound	Type	Concentration
N1-(1,3-thiazolan-2-yliden)-2-ethoxyaniline	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	1.365	-14.0	-14.0	7.335	7.335	0	0	0	0	0	0	0	0
17	0	1.365	-14.0	7.335	7.335	0	0	0	0	0	0	0	0
18	0	0	1.365	7.335	7.335	0	0	0	0	0	0	0	0
19	0	0	0	4.15	-14.0	0	0	0	0	0	0	0	0
20	0	0	0	0	4.15	0	0	0	0	0	0	0	0
21	0	0	0	0	0	7.319	7.873	7.873	0	0	0	0	0
22	0	0	0	0	0	0	7.049	0	7.873	0	0	0	0
23	0	0	0	0	0	0	0	7.244	0	0	0	0	0
24	0	0	0	0	0	0	0	0	7.152	0	0	0	0
25	0	0	0	0	0	0	0	0	0	3.898	-14.0	7.758	7.758
26	0	0	0	0	0	0	0	0	0	0	3.898	7.758	7.758
27	0	0	0	0	0	0	0	0	0	0	0	3.514	-14.0
28	0	0	0	0	0	0	0	0	0	0	0	0	3.514

Spectra

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

PPM	Amplitude	Peak Type
1.35263	0.511806	standard
1.36485	1.00086	standard
1.37706	0.511806	standard
3.50054	0.202443	standard
3.51337	0.407086	standard
3.52626	0.227475	standard
3.88557	0.228174	standard
3.89843	0.406558	standard
3.91129	0.201923	standard
4.13226	0.175614	standard
4.14443	0.504356	standard
4.15666	0.504325	standard
4.16888	0.175649	standard
7.0351	0.0924094	standard
7.04808	0.202948	standard
7.06107	0.126164	standard
7.14614	0.228879	standard
7.15923	0.181995	standard
7.23671	0.173395	standard
7.24975	0.238379	standard
7.3064	0.132198	standard
7.31936	0.201713	standard
7.33237	0.0886619	standard
1.17673	0.433101	standard
1.35912	1.0	standard
1.54127	0.56742	standard
3.24998	0.0601661	standard
3.35214	0.118248	standard
3.51263	0.357817	standard
3.64633	0.475477	standard
3.76631	0.484542	standard
3.89194	0.544248	standard
4.06616	0.623235	standard
4.2488	0.472847	standard
4.43288	0.145633	standard
7.1359	0.730518	standard
7.2458	0.75734	standard
1.2403	0.460809	standard
1.36225	1.0	standard
1.48414	0.546776	standard
3.39445	0.107154	standard
3.51021	0.321454	standard
3.61608	0.345352	standard
3.7959	0.348118	standard
3.90223	0.336337	standard
3.96985	0.324298	standard
4.09284	0.554959	standard
4.21515	0.479152	standard
4.33738	0.155347	standard
6.90579	0.0378221	standard
7.02362	0.137865	standard
7.12488	0.567686	standard
7.25686	0.583331	standard
7.46967	0.0361721	standard
1.27187	0.473364	standard
1.36338	1.0	standard
1.45489	0.538328	standard
3.41896	0.116107	standard
3.50977	0.322516	standard
3.5957	0.302198	standard
3.81617	0.303346	standard
3.90208	0.327012	standard
4.01501	0.29129	standard
4.10686	0.521263	standard
4.19841	0.483447	standard
4.29004	0.160403	standard
6.9419	0.0429731	standard
7.02968	0.141388	standard
7.12163	0.469104	standard
7.26509	0.535764	standard
7.33269	0.15387	standard
7.43237	0.0405511	standard
1.28231	0.477394	standard
1.36371	1.0	standard
1.44506	0.53259	standard
3.42762	0.122497	standard
3.50969	0.32893	standard
3.58812	0.290281	standard
3.82379	0.291588	standard
3.90214	0.332169	standard
3.98738	0.138121	standard
4.00157	0.139552	standard
4.02965	0.227756	standard
4.11154	0.517425	standard
4.19293	0.489639	standard
4.27435	0.161954	standard
6.95281	0.0451431	standard
7.03295	0.14412	standard
7.12406	0.422133	standard
7.19591	0.199872	standard
7.26689	0.522699	standard
7.33328	0.154006	standard
7.42007	0.0422231	standard
1.29071	0.485321	standard
1.36392	1.0	standard
1.43719	0.531898	standard
3.4348	0.129028	standard
3.50964	0.336401	standard
3.58176	0.281913	standard
3.83012	0.283004	standard
3.90215	0.338589	standard
3.97771	0.136885	standard
4.04194	0.205391	standard
4.11525	0.512897	standard
4.18852	0.492489	standard
4.26182	0.163353	standard
6.96208	0.047782	standard
7.03558	0.146901	standard
7.12657	0.386456	standard
7.19688	0.199988	standard
7.26803	0.506023	standard
7.3317	0.155112	standard
7.40946	0.0446583	standard
1.32803	0.506953	standard
1.36465	1.00009	standard
1.40127	0.513339	standard
3.47342	0.172128	standard
3.51177	0.386565	standard
3.55007	0.249349	standard
3.86171	0.249644	standard
3.90003	0.386399	standard
3.93843	0.173234	standard
4.09588	0.17651	standard
4.13253	0.501719	standard
4.16918	0.50514	standard
4.20585	0.175398	standard
7.00637	0.0687282	standard
7.04403	0.181441	standard
7.08107	0.168202	standard
7.13645	0.281399	standard
7.17528	0.146441	standard
7.21981	0.126856	standard
7.25838	0.308124	standard
7.28733	0.203223	standard
7.32426	0.180033	standard
7.36223	0.0633086	standard
1.34031	0.510784	standard
1.3648	1.0	standard
1.38918	0.510927	standard
3.4871	0.186906	standard
3.51274	0.397708	standard
3.53846	0.237835	standard
3.87342	0.238093	standard
3.89906	0.397324	standard
3.92474	0.187614	standard
4.11402	0.175682	standard
4.13843	0.500884	standard
4.16289	0.505741	standard
4.18731	0.175225	standard
7.02087	0.0799106	standard
7.04645	0.196005	standard
7.0719	0.1472	standard
7.14087	0.254669	standard
7.16696	0.161863	standard
7.22863	0.14599	standard
7.25464	0.272783	standard
7.29598	0.162673	standard
7.3214	0.192784	standard
7.34704	0.0744947	standard
1.34648	0.51021	standard
1.36485	1.00038	standard
1.38313	0.511329	standard
3.49383	0.194533	standard
3.51313	0.402998	standard
3.53239	0.233057	standard
3.8794	0.233067	standard
3.8987	0.402084	standard
3.91795	0.194759	standard
4.12309	0.175418	standard
4.14144	0.50351	standard
4.15978	0.503487	standard
4.1781	0.175352	standard
7.02805	0.0860066	standard
7.04739	0.200379	standard
7.06671	0.136492	standard
7.14342	0.241427	standard
7.16298	0.171722	standard
7.23278	0.159249	standard
7.25232	0.2555	standard
7.30095	0.14625	standard
7.32023	0.197785	standard
7.33956	0.0811623	standard
1.3502	0.511663	standard
1.36485	1.0006	standard
1.37949	0.511663	standard
3.49788	0.199273	standard
3.5133	0.405661	standard
3.52878	0.229853	standard
3.8831	0.230033	standard
3.89853	0.404778	standard
3.91396	0.198863	standard
4.12859	0.175564	standard
4.14324	0.504232	standard
4.15791	0.504222	standard
4.17255	0.175234	standard
7.03229	0.0897962	standard
7.04785	0.20181	standard
7.0634	0.130244	standard
7.14505	0.233805	standard
7.16076	0.177804	standard
7.23519	0.167596	standard
7.25084	0.245288	standard
7.30417	0.137586	standard
7.31967	0.200429	standard
7.33528	0.0855051	standard
1.35263	0.511807	standard
1.36485	1.00086	standard
1.37706	0.511807	standard
3.50054	0.202378	standard
3.51337	0.406965	standard
3.52626	0.227402	standard
3.88557	0.228101	standard
3.89843	0.406437	standard
3.91129	0.201858	standard
4.13226	0.175614	standard
4.14443	0.504356	standard
4.15666	0.504325	standard
4.16888	0.17565	standard
7.0351	0.0925014	standard
7.04808	0.203074	standard
7.06107	0.126235	standard
7.14614	0.228975	standard
7.15923	0.182052	standard
7.23671	0.173318	standard
7.24975	0.2385	standard
7.3064	0.132163	standard
7.31936	0.201659	standard
7.33237	0.088787	standard
1.35439	0.511468	standard
1.36488	1.00007	standard
1.37533	0.511191	standard
3.50246	0.204076	standard
3.51342	0.406831	standard
3.52448	0.225862	standard
3.88735	0.225417	standard
3.89836	0.406808	standard
3.90942	0.203802	standard
4.13483	0.175208	standard
4.14531	0.501308	standard
4.15577	0.503495	standard
4.16625	0.175192	standard
7.03707	0.0944733	standard
7.04823	0.202904	standard
7.05939	0.123131	standard
7.14698	0.225034	standard
7.15819	0.184717	standard
7.2378	0.177218	standard
7.24901	0.23309	standard
7.30803	0.127956	standard
7.31919	0.201935	standard
7.33035	0.0911066	standard
1.35508	0.511107	standard
1.3649	1.0	standard
1.37463	0.510865	standard
3.50315	0.204465	standard
3.51347	0.40753	standard
3.52379	0.225096	standard
3.88809	0.225311	standard
3.89836	0.406759	standard
3.90863	0.204689	standard
4.13588	0.175331	standard
4.14565	0.503231	standard
4.15542	0.503446	standard
4.16521	0.175281	standard
7.03786	0.095655	standard
7.04828	0.202845	standard
7.0587	0.121694	standard
7.14733	0.223665	standard
7.15775	0.186104	standard
7.23824	0.17912	standard
7.24866	0.231121	standard
7.30872	0.126214	standard
7.31912	0.202183	standard
7.32951	0.0925702	standard
1.3557	0.510535	standard
1.3649	1.0	standard
1.37401	0.511404	standard
3.50384	0.205165	standard
3.51347	0.40775	standard
3.52315	0.224908	standard
3.88868	0.224448	standard
3.89834	0.407182	standard
3.90799	0.205632	standard
4.13677	0.175279	standard
4.14595	0.503113	standard
4.1551	0.50381	standard
4.16427	0.175042	standard
7.03855	0.0961163	standard
7.04833	0.203221	standard
7.05811	0.120609	standard
7.14762	0.22221	standard
7.15745	0.187066	standard
7.23859	0.180319	standard
7.24842	0.229451	standard
7.30926	0.124672	standard
7.31907	0.202565	standard
7.32882	0.0932213	standard
1.35674	0.509728	standard
1.3649	1.0	standard
1.37302	0.511314	standard
3.50498	0.206675	standard
3.5135	0.407845	standard
3.52206	0.223712	standard
3.88972	0.223612	standard
3.89831	0.407331	standard
3.9069	0.206381	standard
4.1383	0.174901	standard
4.14648	0.503783	standard
4.15461	0.502343	standard
4.16273	0.175323	standard
7.03968	0.0974389	standard
7.0484	0.20308	standard
7.05707	0.119063	standard
7.14812	0.220064	standard
7.15686	0.188793	standard
7.23923	0.182982	standard
7.24792	0.226416	standard
7.31025	0.122386	standard
7.31897	0.202689	standard
7.32764	0.0946346	standard
1.35716	0.511316	standard
1.3649	1.0	standard
1.3726	0.510607	standard
3.50537	0.206834	standard
3.51352	0.408396	standard
3.52167	0.223173	standard
3.89016	0.223693	standard
3.89831	0.407584	standard
3.90641	0.207079	standard
4.13895	0.175315	standard
4.14668	0.503892	standard
4.15441	0.503923	standard
4.16209	0.175067	standard
7.04018	0.0979353	standard
7.04843	0.20377	standard
7.05667	0.118105	standard
7.14837	0.219672	standard
7.15657	0.189903	standard
7.23947	0.184029	standard
7.24772	0.225502	standard
7.31075	0.121724	standard
7.31895	0.203168	standard
7.32715	0.0956958	standard
1.35756	0.511237	standard
1.3649	1.0	standard
1.37223	0.51123	standard
3.50582	0.210931	standard
3.51352	0.407381	standard
3.52127	0.22201	standard
3.89056	0.222564	standard
3.89831	0.406378	standard
3.90601	0.21046	standard
4.13954	0.175296	standard
4.14688	0.503788	standard
4.15421	0.503745	standard
4.16154	0.175289	standard
7.04062	0.0987247	standard
7.04845	0.20315	standard
7.05628	0.117338	standard
7.14851	0.217897	standard
7.15637	0.189951	standard
7.23972	0.184708	standard
7.24753	0.22377	standard
7.31109	0.120591	standard
7.31895	0.202416	standard
7.32675	0.0965343	standard
1.35925	0.511202	standard
1.3649	1.0	standard
1.37055	0.511202	standard
3.5076	0.212043	standard
3.51357	0.408794	standard
3.51954	0.21803	standard
3.89234	0.218358	standard
3.89826	0.408491	standard
3.90419	0.212374	standard
4.14202	0.175253	standard
4.14767	0.503756	standard
4.15332	0.503754	standard
4.15897	0.17525	standard
7.04255	0.101721	standard
7.04855	0.203854	standard
7.0546	0.113855	standard
7.14935	0.215302	standard
7.15538	0.193706	standard
7.24071	0.189456	standard
7.24673	0.219694	standard
7.31282	0.116374	standard
7.31885	0.203834	standard
7.32488	0.0996286	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

N1-(1,3-thiazolan-2-yliden)-2-ethoxyaniline

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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