6-(2-Thienyl)-2,3,4,5-tetrahydropyridazin-3-one

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.04276
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C8H8N2OS/c11-8-4-3-6(9-10-8)7-2-1-5-12-7/h1-2,5H,3-4H2,(H,10,11)
	Note 1	14?19

Sample description:

Compound	Type	Concentration
6-(2-Thienyl)-2,3,4,5-tetrahydropyridazin-3-one	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

	13	14	15	16	17	18	19
13	7.167	4.096	0	0	0	0	5.477
14	0	7.518	0	0	0	0	0
15	0	0	2.65	-14.0	8.708	8.708	0
16	0	0	0	2.65	8.708	8.708	0
17	0	0	0	0	3.11	-14.0	0
18	0	0	0	0	0	3.11	0
19	0	0	0	0	0	0	7.588

Spectra

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

PPM	Amplitude	Peak Type
2.63553	0.477214	standard
2.65003	1.00018	standard
2.66453	0.543293	standard
3.09575	0.539217	standard
3.11023	0.996516	standard
3.12475	0.480806	standard
7.1587	0.275496	standard
7.16592	0.369641	standard
7.1674	0.37106	standard
7.1746	0.27826	standard
7.51487	0.532417	standard
7.52167	0.532532	standard
7.58329	0.52318	standard
7.5924	0.517742	standard
2.34669	0.113753	standard
2.45463	0.20259	standard
2.48679	0.190542	standard
2.64717	0.816371	standard
2.81038	0.921218	standard
2.94982	0.920416	standard
3.11307	0.815821	standard
3.27359	0.190729	standard
3.30559	0.202757	standard
3.41364	0.11378	standard
7.03234	0.189003	standard
7.13898	0.364161	standard
7.16173	0.379523	standard
7.26549	0.548682	standard
7.47733	0.917548	standard
7.53217	1.0	standard
7.66638	0.461835	standard
2.46392	0.142189	standard
2.513	0.181822	standard
2.58399	0.227979	standard
2.64811	0.638876	standard
2.75851	0.566912	standard
2.77511	0.612087	standard
2.98524	0.612913	standard
3.00159	0.568098	standard
3.11212	0.638892	standard
3.17623	0.227971	standard
3.24733	0.181833	standard
3.2963	0.142257	standard
7.08012	0.188357	standard
7.15162	0.336664	standard
7.16679	0.34513	standard
7.23732	0.387152	standard
7.48818	0.658919	standard
7.55022	1.0	standard
7.63787	0.427608	standard
2.51802	0.208245	standard
2.54484	0.238233	standard
2.64845	0.742281	standard
2.73916	0.610169	standard
2.74905	0.63523	standard
3.01128	0.635253	standard
3.02118	0.6102	standard
3.11176	0.741196	standard
3.21539	0.238093	standard
3.24232	0.208043	standard
7.10297	0.236229	standard
7.15681	0.398039	standard
7.16821	0.406079	standard
7.22137	0.408261	standard
7.49482	0.704624	standard
7.55303	1.0	standard
7.62454	0.513738	standard
2.53524	0.275388	standard
2.55574	0.304656	standard
2.64848	0.910807	standard
2.73907	0.745497	standard
3.02126	0.745534	standard
3.11175	0.910839	standard
3.20459	0.304608	standard
3.2251	0.275367	standard
7.11046	0.294611	standard
7.15825	0.483437	standard
7.16847	0.491799	standard
7.21583	0.47659	standard
7.49724	0.829674	standard
7.54494	0.89451	standard
7.55838	1.0	standard
7.62021	0.626607	standard
2.54861	0.320403	standard
2.56447	0.345971	standard
2.64844	1.0	standard
2.73065	0.788043	standard
3.02974	0.79072	standard
3.11177	0.997544	standard
3.19576	0.346016	standard
3.21162	0.320431	standard
7.11637	0.323865	standard
7.15945	0.523221	standard
7.16855	0.531091	standard
7.21128	0.498978	standard
7.49913	0.873782	standard
7.54049	0.841457	standard
7.56184	0.969442	standard
7.61681	0.679157	standard
2.60498	0.422034	standard
2.64848	1.0	standard
2.69157	0.634396	standard
3.06876	0.634453	standard
3.11179	0.997139	standard
3.15528	0.419083	standard
7.14222	0.287431	standard
7.16373	0.422545	standard
7.16839	0.425886	standard
7.18982	0.358027	standard
7.50836	0.653428	standard
7.52867	0.595093	standard
7.57462	0.648626	standard
7.60194	0.570506	standard
2.62037	0.451858	standard
2.64936	1.0	standard
2.67826	0.584517	standard
3.08197	0.584517	standard
3.11087	1.0	standard
3.13986	0.451859	standard
7.15051	0.275306	standard
7.16496	0.391363	standard
7.16793	0.394643	standard
7.18231	0.31487	standard
7.51161	0.584553	standard
7.52511	0.552506	standard
7.57894	0.577455	standard
7.59715	0.532634	standard
2.628	0.462419	standard
2.64976	1.0	standard
2.67147	0.559468	standard
3.08876	0.559412	standard
3.11052	0.992244	standard
3.13223	0.462483	standard
7.15465	0.27193	standard
7.1654	0.374759	standard
7.16773	0.375922	standard
7.17846	0.297451	standard
7.51319	0.557092	standard
7.52339	0.534263	standard
7.58111	0.546951	standard
7.59477	0.519989	standard
2.63256	0.471721	standard
2.64993	1.00012	standard
2.66731	0.550231	standard
3.09293	0.550222	standard
3.1103	1.00005	standard
3.12777	0.471563	standard
7.15712	0.276469	standard
7.16567	0.371197	standard
7.16753	0.371359	standard
7.17618	0.282188	standard
7.51418	0.539734	standard
7.52236	0.534147	standard
7.5824	0.528221	standard
7.59339	0.521147	standard
2.63553	0.477032	standard
2.65003	1.00018	standard
2.66453	0.543087	standard
3.09575	0.53901	standard
3.11023	0.996514	standard
3.12475	0.480622	standard
7.1587	0.275388	standard
7.16592	0.369498	standard
7.1674	0.370917	standard
7.1746	0.27815	standard
7.51487	0.532208	standard
7.52167	0.532322	standard
7.58329	0.522974	standard
7.5924	0.517541	standard
2.63766	0.480981	standard
2.65008	1.00029	standard
2.6625	0.538376	standard
3.09773	0.53832	standard
3.11018	0.996414	standard
3.12262	0.484809	standard
7.15989	0.275857	standard
7.16604	0.366872	standard
7.16736	0.366872	standard
7.17352	0.275858	standard
7.51536	0.530386	standard
7.52117	0.530478	standard
7.58399	0.518329	standard
7.59181	0.517903	standard
2.6385	0.484868	standard
2.6501	1.00125	standard
2.6617	0.53464	standard
3.09853	0.53464	standard
3.11013	1.00125	standard
3.12173	0.484868	standard
7.16028	0.275279	standard
7.166	0.363358	standard
7.1673	0.363332	standard
7.17302	0.275257	standard
7.51556	0.529125	standard
7.52098	0.529262	standard
7.58418	0.516891	standard
7.59151	0.516837	standard
2.63925	0.488152	standard
2.65013	1.00034	standard
2.66101	0.530951	standard
3.09927	0.53506	standard
3.11013	0.996853	standard
3.12103	0.484414	standard
7.16078	0.274863	standard
7.16607	0.36157	standard
7.16733	0.361574	standard
7.17263	0.275105	standard
7.51575	0.528625	standard
7.52078	0.528828	standard
7.58448	0.516012	standard
7.59131	0.516075	standard
2.64044	0.487922	standard
2.65015	0.999863	standard
2.65987	0.529345	standard
3.10046	0.529624	standard
3.11008	1.0	standard
3.1198	0.487939	standard
7.16137	0.273447	standard
7.16614	0.359768	standard
7.16726	0.359766	standard
7.17203	0.273337	standard
7.51595	0.525964	standard
7.52048	0.525939	standard
7.58478	0.513802	standard
7.59091	0.51371	standard
2.64103	0.498499	standard
2.65015	1.0	standard
2.65932	0.531649	standard
3.10096	0.528388	standard
3.11008	0.999939	standard
3.1193	0.498214	standard
7.16166	0.273561	standard
7.1663	0.371485	standard
7.1671	0.37148	standard
7.17174	0.273561	standard
7.51615	0.526416	standard
7.52039	0.526831	standard
7.58498	0.513914	standard
7.59072	0.514262	standard
2.64148	0.502913	standard
2.65015	0.999997	standard
2.65888	0.517866	standard
3.1014	0.521687	standard
3.11008	1.0	standard
3.1188	0.499229	standard
7.16196	0.274654	standard
7.16624	0.365153	standard
7.16716	0.365153	standard
7.17144	0.274655	standard
7.51625	0.527704	standard
7.52029	0.527728	standard
7.58507	0.51487	standard
7.59062	0.514836	standard
2.64346	0.502933	standard
2.6502	1.00368	standard
2.65694	0.517325	standard
3.10339	0.517729	standard
3.11003	1.00387	standard
3.11677	0.502957	standard
7.16305	0.273795	standard
7.16644	0.375529	standard
7.16696	0.375477	standard
7.17036	0.273792	standard
7.51664	0.525618	standard
7.51979	0.525581	standard
7.58577	0.51449	standard
7.58992	0.514303	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

6-(2-Thienyl)-2,3,4,5-tetrahydropyridazin-3-one

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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