3,4-Dihydro-2H-benzo[4,5]imidazo[2,1-b][1,3]thiazin-3-ol

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.10193
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H10N2OS/c13-7-5-12-9-4-2-1-3-8(9)11-10(12)14-6-7/h1-4,7,13H,5-6H2/t7-/m0/s1
	Note 1	higher field
	Note 2	couplings approx.

Sample description:

Compound	Type	Concentration
3,4-Dihydro-2H-benzo[4,5]imidazo[2,1-b][1,3]thiazin-3-ol	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	23
15	7.316	6.767	8.177	1.371	0	0	0	0	0
16	0	7.323	1.377	7.992	0	0	0	0	0
17	0	0	7.564	0	0	0	0	0	0
18	0	0	0	7.477	0	0	0	0	0
19	0	0	0	0	3.583	-14.522	0	0	1.265
20	0	0	0	0	0	3.319	0	0	6.865
21	0	0	0	0	0	0	4.283	-13.879	3.021
22	0	0	0	0	0	0	0	4.352	3.021
23	0	0	0	0	0	0	0	0	4.57

Spectra

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

PPM	Amplitude	Peak Type
3.30042	0.433952	standard
3.31182	0.439877	standard
3.32462	0.523179	standard
3.33602	0.518508	standard
3.57059	0.731572	standard
3.57153	0.732397	standard
3.59476	0.612912	standard
3.59571	0.612034	standard
4.26674	0.354178	standard
4.2717	0.356931	standard
4.28995	0.671339	standard
4.29481	0.676603	standard
4.33974	0.667008	standard
4.3447	0.68546	standard
4.36285	0.353784	standard
4.36781	0.360777	standard
4.56406	0.411615	standard
4.56525	0.420882	standard
4.57024	0.420656	standard
4.57516	0.420482	standard
4.57635	0.411579	standard
7.3033	0.160259	standard
7.3129	0.811094	standard
7.31971	1.00026	standard
7.32629	0.901413	standard
7.33569	0.194995	standard
7.46938	0.574231	standard
7.4729	0.394395	standard
7.47699	0.423864	standard
7.48127	0.356882	standard
7.48482	0.490817	standard
7.55636	0.553727	standard
7.56025	0.376302	standard
7.56426	0.426757	standard
7.5683	0.356952	standard
7.57222	0.501013	standard
2.96958	0.0369762	standard
3.10934	0.0309081	standard
3.33275	0.248435	standard
3.46898	0.602487	standard
3.51828	0.409137	standard
3.83006	0.05473	standard
4.28365	0.457377	standard
4.34796	0.828366	standard
4.47199	0.191897	standard
4.55319	0.171923	standard
4.61677	0.1564	standard
4.68084	0.102708	standard
7.15158	0.0944061	standard
7.24764	0.147299	standard
7.30933	0.261015	standard
7.39223	1.0	standard
7.47595	0.528213	standard
7.63402	0.107832	standard
7.70712	0.0727391	standard
3.09718	0.075151	standard
3.19893	0.0700141	standard
3.33918	0.31997	standard
3.44061	0.427709	standard
3.4946	0.442312	standard
3.52335	0.460603	standard
3.73614	0.097607	standard
3.76277	0.0747972	standard
4.10765	0.0215561	standard
4.29533	0.641938	standard
4.33917	1.0	standard
4.46417	0.149743	standard
4.5034	0.196444	standard
4.55931	0.21446	standard
4.59604	0.19914	standard
4.64288	0.148781	standard
7.21728	0.186568	standard
7.27607	0.276782	standard
7.31898	0.393791	standard
7.37787	0.937974	standard
7.42236	0.749519	standard
7.47175	0.369592	standard
7.50359	0.463002	standard
7.56042	0.233622	standard
7.59856	0.203688	standard
7.6599	0.123741	standard
3.15887	0.116925	standard
3.23779	0.114803	standard
3.34056	0.368591	standard
3.4189	0.436172	standard
3.51148	0.497741	standard
3.52936	0.523443	standard
3.69267	0.150534	standard
3.70874	0.131407	standard
4.11747	0.0257683	standard
4.1564	0.033512	standard
4.30529	0.755647	standard
4.33322	1.0	standard
4.5118	0.242709	standard
4.54696	0.228163	standard
4.56358	0.231852	standard
4.58632	0.226741	standard
4.60075	0.216061	standard
4.62295	0.189821	standard
7.24722	0.283992	standard
7.29036	0.388437	standard
7.32338	0.512612	standard
7.36614	0.868349	standard
7.3993	0.495633	standard
7.43329	0.558931	standard
7.47614	0.360934	standard
7.51451	0.547284	standard
7.55628	0.359124	standard
7.59005	0.241638	standard
7.63367	0.17753	standard
3.17862	0.138248	standard
3.24985	0.137937	standard
3.33997	0.396714	standard
3.41095	0.460127	standard
3.51759	0.530102	standard
3.53234	0.552914	standard
3.67837	0.180153	standard
3.69254	0.162094	standard
4.13786	0.032858	standard
4.17263	0.0408982	standard
4.29455	0.687329	standard
4.30943	0.82072	standard
4.32767	1.0	standard
4.49702	0.200034	standard
4.52975	0.240483	standard
4.54724	0.244901	standard
4.56511	0.245351	standard
4.58317	0.241648	standard
4.59896	0.231268	standard
4.61662	0.209029	standard
7.25664	0.333348	standard
7.29468	0.43786	standard
7.32429	0.564195	standard
7.36202	0.892184	standard
7.39683	0.421486	standard
7.43697	0.548996	standard
7.48102	0.337193	standard
7.51943	0.523109	standard
7.54525	0.321593	standard
7.55654	0.345346	standard
7.58605	0.261589	standard
7.62506	0.204494	standard
3.19414	0.155071	standard
3.25904	0.156656	standard
3.33936	0.406773	standard
3.40402	0.464037	standard
3.52272	0.546313	standard
3.53512	0.566083	standard
3.66742	0.203702	standard
3.67942	0.187688	standard
4.15436	0.0391835	standard
4.18554	0.0478511	standard
4.29423	0.677381	standard
4.32367	1.00001	standard
4.33598	0.883908	standard
4.45009	0.048743	standard
4.47922	0.0850531	standard
4.5057	0.172952	standard
4.53366	0.250414	standard
4.54818	0.255612	standard
4.56625	0.252759	standard
4.58076	0.250074	standard
4.59699	0.24137	standard
4.61157	0.221937	standard
7.2639	0.370016	standard
7.29803	0.469081	standard
7.32482	0.593717	standard
7.35862	0.896216	standard
7.38834	0.340422	standard
7.40733	0.25248	standard
7.43999	0.536473	standard
7.4721	0.313182	standard
7.49863	0.350683	standard
7.5242	0.537541	standard
7.55759	0.345403	standard
7.58344	0.272497	standard
7.61834	0.223529	standard
3.26049	0.28483	standard
3.29427	0.293349	standard
3.33308	0.478519	standard
3.36683	0.502186	standard
3.5491	0.658566	standard
3.55345	0.664253	standard
3.62153	0.390301	standard
3.62587	0.38444	standard
4.22591	0.124322	standard
4.24101	0.137142	standard
4.2953	0.700554	standard
4.31056	0.831777	standard
4.32395	0.776682	standard
4.3386	0.773785	standard
4.3935	0.125735	standard
4.40798	0.141529	standard
4.55156	0.332106	standard
4.55667	0.339181	standard
4.57059	0.336389	standard
4.58475	0.329245	standard
4.58989	0.316132	standard
7.29407	0.659728	standard
7.31207	0.623813	standard
7.32458	0.733392	standard
7.34123	1.00004	standard
7.44117	0.145867	standard
7.45602	0.547803	standard
7.47079	0.35215	standard
7.4746	0.345971	standard
7.4834	0.319284	standard
7.50282	0.334575	standard
7.54208	0.504809	standard
7.5592	0.387864	standard
7.57211	0.349945	standard
7.58961	0.357952	standard
3.28099	0.350267	standard
3.30369	0.352452	standard
3.32938	0.500038	standard
3.35208	0.500064	standard
3.55939	0.687254	standard
3.56184	0.689745	standard
3.60772	0.482659	standard
3.61017	0.480033	standard
4.24749	0.202604	standard
4.25749	0.214147	standard
4.29378	0.693085	standard
4.3037	0.739585	standard
4.33087	0.699971	standard
4.34058	0.7395	standard
4.37709	0.203995	standard
4.3868	0.219212	standard
4.55776	0.360319	standard
4.56079	0.368957	standard
4.57038	0.371777	standard
4.58007	0.367575	standard
4.58305	0.356452	standard
7.29028	0.140358	standard
7.3032	0.777551	standard
7.31203	0.607131	standard
7.31712	0.685326	standard
7.32141	0.729042	standard
7.3253	0.698309	standard
7.33452	1.0	standard
7.4624	0.554873	standard
7.47122	0.355948	standard
7.47726	0.377358	standard
7.48435	0.31086	standard
7.49351	0.393051	standard
7.54903	0.52087	standard
7.55923	0.359712	standard
7.56269	0.367729	standard
7.56654	0.356579	standard
7.58072	0.415281	standard
3.29081	0.401985	standard
3.30791	0.406204	standard
3.3271	0.528209	standard
3.3442	0.525416	standard
3.56479	0.72442	standard
3.56662	0.726148	standard
3.60105	0.555135	standard
3.60289	0.55328	standard
4.2575	0.274254	standard
4.26494	0.283375	standard
4.29216	0.708245	standard
4.29965	0.736855	standard
4.33491	0.708749	standard
4.3423	0.741443	standard
4.36962	0.275875	standard
4.37701	0.289067	standard
4.56078	0.392838	standard
4.56304	0.402267	standard
4.57031	0.410317	standard
4.57753	0.402322	standard
4.57977	0.390483	standard
7.29654	0.152556	standard
7.30759	0.847745	standard
7.31301	0.6508	standard
7.31984	0.828265	standard
7.32532	0.720729	standard
7.33094	1.00001	standard
7.34173	0.204537	standard
7.46581	0.584243	standard
7.4719	0.3793	standard
7.47742	0.459705	standard
7.48288	0.335229	standard
7.48907	0.450812	standard
7.55269	0.545527	standard
7.55944	0.366622	standard
7.5645	0.446725	standard
7.56968	0.340568	standard
7.57642	0.469962	standard
3.29666	0.453866	standard
3.31034	0.459619	standard
3.32561	0.566381	standard
3.33934	0.561861	standard
3.56824	0.781274	standard
3.56961	0.782619	standard
3.59737	0.642982	standard
3.59844	0.641821	standard
4.26318	0.3446	standard
4.26912	0.351188	standard
4.29095	0.738406	standard
4.29688	0.757255	standard
4.33777	0.738965	standard
4.3436	0.766076	standard
4.36544	0.344553	standard
4.37137	0.356289	standard
4.56275	0.434661	standard
4.56431	0.444314	standard
4.57029	0.448903	standard
4.57611	0.44214	standard
4.5778	0.431262	standard
7.30062	0.168568	standard
7.31035	0.885092	standard
7.31359	0.737482	standard
7.31959	1.00018	standard
7.32531	0.807569	standard
7.32845	0.99998	standard
7.33817	0.2122	standard
7.46789	0.624304	standard
7.47242	0.413929	standard
7.47719	0.506893	standard
7.48191	0.372038	standard
7.4865	0.510247	standard
7.55487	0.593194	standard
7.55978	0.396487	standard
7.56438	0.505653	standard
7.56896	0.372088	standard
7.5739	0.526167	standard
3.30042	0.43395	standard
3.31182	0.439875	standard
3.32462	0.523178	standard
3.33602	0.518507	standard
3.57059	0.731576	standard
3.57153	0.732401	standard
3.59476	0.612914	standard
3.59571	0.612035	standard
4.26674	0.354175	standard
4.2717	0.356928	standard
4.28995	0.671341	standard
4.29481	0.676605	standard
4.33974	0.667009	standard
4.3447	0.685462	standard
4.36285	0.353782	standard
4.36781	0.360774	standard
4.56406	0.411618	standard
4.56525	0.420885	standard
4.57024	0.420659	standard
4.57516	0.420485	standard
4.57635	0.411582	standard
7.3033	0.160259	standard
7.3129	0.8111	standard
7.31971	1.00026	standard
7.32629	0.901421	standard
7.33569	0.194996	standard
7.46938	0.574231	standard
7.4729	0.394398	standard
7.47699	0.423866	standard
7.48127	0.356884	standard
7.48482	0.490816	standard
7.55636	0.553727	standard
7.56025	0.376305	standard
7.56426	0.426759	standard
7.5683	0.356955	standard
7.57222	0.501013	standard
3.3031	0.426254	standard
3.31292	0.432212	standard
3.32383	0.501575	standard
3.33364	0.496681	standard
3.5721	0.683871	standard
3.57318	0.684809	standard
3.593	0.602241	standard
3.59381	0.60149	standard
4.26932	0.363564	standard
4.27349	0.366803	standard
4.28915	0.635669	standard
4.29333	0.63421	standard
4.34122	0.632447	standard
4.3455	0.639545	standard
4.36106	0.365389	standard
4.36534	0.36486	standard
4.56477	0.397334	standard
4.56595	0.40623	standard
4.57011	0.407587	standard
4.57442	0.410142	standard
4.57545	0.401395	standard
7.30524	0.159877	standard
7.31433	0.848295	standard
7.3197	1.00072	standard
7.32489	0.932552	standard
7.32714	0.682082	standard
7.33396	0.188244	standard
7.47037	0.552521	standard
7.47332	0.385497	standard
7.47603	0.358604	standard
7.47792	0.351592	standard
7.48066	0.357152	standard
7.48364	0.48347	standard
7.55745	0.535695	standard
7.56065	0.372994	standard
7.56336	0.357135	standard
7.56506	0.35126	standard
7.56794	0.35708	standard
7.57103	0.493698	standard
3.30419	0.424991	standard
3.31331	0.431062	standard
3.32353	0.495003	standard
3.33265	0.489867	standard
3.57292	0.687849	standard
3.57374	0.688512	standard
3.59226	0.597297	standard
3.59307	0.596585	standard
4.27031	0.368891	standard
4.27419	0.372	standard
4.28875	0.619591	standard
4.29274	0.617692	standard
4.34192	0.620883	standard
4.3458	0.624293	standard
4.36036	0.370232	standard
4.36435	0.367769	standard
4.56516	0.395074	standard
4.5662	0.403226	standard
4.57021	0.405592	standard
4.57409	0.403673	standard
4.5751	0.393412	standard
7.30591	0.159839	standard
7.31246	0.583426	standard
7.31473	0.8727	standard
7.31975	1.00002	standard
7.32453	0.956928	standard
7.32687	0.648194	standard
7.33328	0.186541	standard
7.47077	0.547894	standard
7.4734	0.386248	standard
7.47583	0.346023	standard
7.47817	0.340544	standard
7.48046	0.361579	standard
7.48314	0.484215	standard
7.55795	0.535284	standard
7.56073	0.385518	standard
7.56299	0.346244	standard
7.56533	0.33601	standard
7.56775	0.360147	standard
7.57053	0.493106	standard
3.30508	0.423929	standard
3.31371	0.430131	standard
3.32323	0.489753	standard
3.33186	0.484436	standard
3.57349	0.67928	standard
3.57427	0.679905	standard
3.59163	0.59496	standard
3.59241	0.594284	standard
4.27109	0.372864	standard
4.27479	0.375899	standard
4.28845	0.60924	standard
4.29214	0.607364	standard
4.34241	0.607698	standard
4.3461	0.608943	standard
4.35976	0.375608	standard
4.36346	0.373212	standard
4.56544	0.389742	standard
4.56642	0.398598	standard
4.57015	0.400369	standard
4.57388	0.398595	standard
4.57486	0.389738	standard
7.30658	0.161592	standard
7.3128	0.565904	standard
7.31504	0.871588	standard
7.31975	1.00001	standard
7.32426	0.952807	standard
7.32665	0.617097	standard
7.3326	0.186551	standard
7.47116	0.544008	standard
7.47363	0.392699	standard
7.47548	0.347437	standard
7.47839	0.335933	standard
7.48025	0.36577	standard
7.48274	0.483969	standard
7.55835	0.533917	standard
7.56081	0.389562	standard
7.56281	0.340562	standard
7.56553	0.33174	standard
7.56753	0.363267	standard
7.57013	0.491853	standard
3.30667	0.426729	standard
3.3143	0.432913	standard
3.32283	0.486027	standard
3.33047	0.480616	standard
3.57447	0.678867	standard
3.57508	0.679375	standard
3.59062	0.603177	standard
3.59123	0.60263	standard
4.27248	0.38428	standard
4.27578	0.387173	standard
4.28795	0.595444	standard
4.29126	0.593557	standard
4.3434	0.593838	standard
4.3467	0.595228	standard
4.35887	0.388855	standard
4.36207	0.386532	standard
4.56605	0.391165	standard
4.56682	0.399573	standard
4.57015	0.4029	standard
4.57348	0.399571	standard
4.57425	0.391163	standard
7.30776	0.167011	standard
7.31319	0.529928	standard
7.31561	0.801934	standard
7.31975	1.0	standard
7.32381	0.899309	standard
7.32622	0.577957	standard
7.33163	0.187722	standard
7.33352	0.120188	standard
7.47176	0.545334	standard
7.47384	0.406883	standard
7.47868	0.343612	standard
7.47994	0.380685	standard
7.48205	0.491496	standard
7.55894	0.532281	standard
7.56116	0.399997	standard
7.56597	0.343129	standard
7.56721	0.380116	standard
7.56944	0.497504	standard
3.30736	0.42676	standard
3.3145	0.432833	standard
3.32264	0.482826	standard
3.32987	0.47742	standard
3.57498	0.680926	standard
3.57546	0.681335	standard
3.59024	0.608632	standard
3.59072	0.608191	standard
4.27307	0.388531	standard
4.27618	0.391364	standard
4.28765	0.58575	standard
4.29086	0.583809	standard
4.34379	0.587003	standard
4.3469	0.588448	standard
4.35837	0.391191	standard
4.36148	0.388802	standard
4.56611	0.383279	standard
4.56708	0.393816	standard
4.57015	0.395051	standard
4.57322	0.393814	standard
4.57419	0.383277	standard
7.30814	0.168132	standard
7.31347	0.521603	standard
7.31597	0.744389	standard
7.31975	1.0	standard
7.32351	0.834488	standard
7.32605	0.55503	standard
7.33114	0.188278	standard
7.33303	0.122685	standard
7.47206	0.545881	standard
7.47392	0.412747	standard
7.47987	0.383985	standard
7.48175	0.494188	standard
7.55924	0.533952	standard
7.56127	0.411878	standard
7.5671	0.390693	standard
7.56914	0.500585	standard
3.30796	0.428472	standard
3.3148	0.434396	standard
3.32244	0.481743	standard
3.32928	0.476536	standard
3.57541	0.68877	standard
3.57573	0.68913	standard
3.58975	0.596837	standard
3.59042	0.596079	standard
4.27356	0.392216	standard
4.27658	0.395067	standard
4.28745	0.582346	standard
4.29047	0.580417	standard
4.34419	0.583793	standard
4.3471	0.58525	standard
4.35807	0.396902	standard
4.36098	0.394583	standard
4.56713	0.399735	standard
4.57015	0.397626	standard
4.5732	0.404953	standard
7.30863	0.171106	standard
7.31365	0.510783	standard
7.31629	0.695547	standard
7.31975	1.0	standard
7.32323	0.758857	standard
7.32586	0.547164	standard
7.33075	0.19034	standard
7.33242	0.129178	standard
7.47226	0.545828	standard
7.47406	0.420458	standard
7.47956	0.391241	standard
7.48156	0.492177	standard
7.55944	0.532966	standard
7.56138	0.413563	standard
7.56699	0.393914	standard
7.56894	0.501488	standard
3.31044	0.450825	standard
3.31579	0.457615	standard
3.32164	0.495332	standard
3.3269	0.489174	standard
3.57689	0.681361	standard
3.57741	0.681862	standard
3.5881	0.628926	standard
3.58861	0.628392	standard
4.27584	0.432216	standard
4.27807	0.434827	standard
4.28655	0.586775	standard
4.28878	0.58484	standard
4.34587	0.585014	standard
4.3481	0.586728	standard
4.35648	0.431862	standard
4.35881	0.429352	standard
4.56727	0.400949	standard
4.5679	0.412762	standard
4.57018	0.421387	standard
4.57241	0.410988	standard
4.57305	0.402437	standard
7.31038	0.194389	standard
7.3144	0.505166	standard
7.3157	0.53267	standard
7.31806	0.583355	standard
7.3198	1.00261	standard
7.32155	0.608041	standard
7.32379	0.566605	standard
7.3251	0.535942	standard
7.32899	0.20693	standard
7.33029	0.156278	standard
7.47336	0.581391	standard
7.47462	0.495762	standard
7.47892	0.471245	standard
7.48036	0.533087	standard
7.56053	0.567904	standard
7.56198	0.502594	standard
7.5663	0.483223	standard
7.56775	0.541821	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

3,4-Dihydro-2H-benzo[4,5]imidazo[2,1-b][1,3]thiazin-3-ol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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