5-Methyl-6-(2-thienyl)-2,3,4,5-tetrahydropyridazin-3-one

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.05716
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C9H10N2OS/c1-6-5-8(12)10-11-9(6)7-3-2-4-13-7/h2-4,6H,5H2,1H3,(H,10,12)/t6-/m1/s1
	Note 1	18?19

Sample description:

Compound	Type	Concentration
5-Methyl-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

	14	15	16	17	18	19	20	21	22
14	1.217	-14.0	-14.0	0	0	0	0	0	8.05
15	0	1.217	-14.0	0	0	0	0	0	8.05
16	0	0	1.217	0	0	0	0	0	8.05
17	0	0	0	7.184	4.649	4.789	0	0	0
18	0	0	0	0	7.573	1.15	0	0	0
19	0	0	0	0	0	7.605	0	0	0
20	0	0	0	0	0	0	2.444	-18.326	1.491
21	0	0	0	0	0	0	0	2.868	7.373
22	0	0	0	0	0	0	0	0	3.5

Spectra

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

PPM	Amplitude	Peak Type
1.20994	0.999432	standard
1.22335	1.0	standard
2.42751	0.204739	standard
2.42933	0.205074	standard
2.45806	0.23619	standard
2.45988	0.23583	standard
2.84744	0.179806	standard
2.85973	0.180692	standard
2.87799	0.156245	standard
2.89028	0.156116	standard
3.47287	0.0314721	standard
3.47472	0.0321606	standard
3.48635	0.113683	standard
3.50006	0.167803	standard
3.51368	0.114092	standard
3.52533	0.0320066	standard
3.52717	0.0310678	standard
7.17586	0.180331	standard
7.18366	0.340228	standard
7.19147	0.181056	standard
7.56927	0.270011	standard
7.57678	0.266287	standard
7.60106	0.266571	standard
7.60882	0.267902	standard
1.11632	0.843151	standard
1.30904	1.0	standard
2.09714	0.0453921	standard
2.14316	0.0679441	standard
2.53944	0.35913	standard
2.59	0.337686	standard
2.65282	0.324515	standard
2.80952	0.360667	standard
3.03752	0.0242441	standard
3.19011	0.113093	standard
3.25534	0.116591	standard
3.33548	0.13316	standard
3.52066	0.136686	standard
3.72027	0.076969	standard
3.87267	0.0219281	standard
3.9299	0.0189801	standard
7.05219	0.113588	standard
7.16903	0.268724	standard
7.28242	0.308307	standard
7.53902	0.728358	standard
7.65426	0.414418	standard
1.14875	0.892811	standard
1.2807	1.0	standard
2.22912	0.077894	standard
2.25752	0.0886425	standard
2.53085	0.307192	standard
2.55942	0.313119	standard
2.70466	0.240846	standard
2.81667	0.286769	standard
3.00747	0.0402494	standard
3.11877	0.105941	standard
3.24707	0.045265	standard
3.27146	0.042886	standard
3.37892	0.115239	standard
3.51064	0.138862	standard
3.64385	0.0820781	standard
3.75167	0.0229323	standard
3.78241	0.0207221	standard
7.09872	0.123632	standard
7.17637	0.299292	standard
7.25389	0.244875	standard
7.54914	0.511712	standard
7.55941	0.514022	standard
7.62988	0.365578	standard
1.16565	0.92011	standard
1.26547	1.00001	standard
2.2915	0.104014	standard
2.31081	0.110754	standard
2.5192	0.294672	standard
2.53851	0.298086	standard
2.73664	0.224978	standard
2.82368	0.261753	standard
2.96455	0.0642463	standard
3.05156	0.113408	standard
3.30463	0.0392952	standard
3.32305	0.038718	standard
3.40541	0.11508	standard
3.50598	0.14731	standard
3.60695	0.0897592	standard
3.68997	0.0244023	standard
3.71001	0.0226611	standard
7.1211	0.135072	standard
7.17955	0.318034	standard
7.23795	0.226082	standard
7.5519	0.413672	standard
7.57273	0.436419	standard
7.60867	0.337052	standard
7.62921	0.306522	standard
1.17135	0.929791	standard
1.26024	1.0	standard
2.31133	0.114497	standard
2.3277	0.120003	standard
2.51399	0.289549	standard
2.53042	0.291573	standard
2.74848	0.219968	standard
2.8267	0.253004	standard
2.95132	0.0737559	standard
3.02949	0.117469	standard
3.3251	0.037835	standard
3.34106	0.0377501	standard
3.41498	0.115237	standard
3.50476	0.150856	standard
3.59485	0.0924194	standard
3.66921	0.025105	standard
3.6861	0.0237531	standard
7.12839	0.139504	standard
7.18042	0.322796	standard
7.23241	0.220503	standard
7.55369	0.385864	standard
7.577	0.42471	standard
7.58785	0.397916	standard
7.6272	0.294571	standard
1.17592	0.937175	standard
1.25602	1.00001	standard
2.32675	0.123455	standard
2.34098	0.127767	standard
2.50929	0.286805	standard
2.52353	0.286949	standard
2.75846	0.215393	standard
2.82938	0.245625	standard
2.94109	0.0815425	standard
3.01205	0.120875	standard
3.34193	0.0369046	standard
3.35584	0.0371221	standard
3.42288	0.116018	standard
3.5038	0.15314	standard
3.58517	0.094596	standard
3.65245	0.025636	standard
3.66709	0.024374	standard
7.13421	0.143062	standard
7.18106	0.324945	standard
7.22785	0.215726	standard
7.55516	0.365332	standard
7.58093	0.42682	standard
7.5889	0.428054	standard
7.62541	0.286665	standard
1.1964	0.980351	standard
1.23659	1.00006	standard
2.39058	0.17045	standard
2.39657	0.171429	standard
2.48211	0.261406	standard
2.48809	0.260477	standard
2.80875	0.19321	standard
2.84522	0.21062	standard
2.90029	0.123525	standard
2.93678	0.141777	standard
3.41956	0.0323912	standard
3.42559	0.033411	standard
3.46002	0.114981	standard
3.50069	0.162867	standard
3.54197	0.107522	standard
3.57633	0.0301083	standard
3.58237	0.0290816	standard
7.15957	0.161271	standard
7.18307	0.337278	standard
7.20659	0.198112	standard
7.56323	0.297821	standard
7.58966	0.433187	standard
7.61575	0.267087	standard
1.2032	0.9957	standard
1.22998	1.00003	standard
2.40956	0.187711	standard
2.41338	0.188306	standard
2.47064	0.24998	standard
2.47447	0.249711	standard
2.82761	0.185875	standard
2.85203	0.197904	standard
2.88865	0.139074	standard
2.91309	0.150254	standard
3.44614	0.0320614	standard
3.45	0.03305	standard
3.47304	0.11413	standard
3.50029	0.166482	standard
3.52778	0.111059	standard
3.55085	0.0308473	standard
3.55471	0.0298666	standard
7.16776	0.168611	standard
7.18347	0.339966	standard
7.19908	0.192351	standard
7.56619	0.283467	standard
7.58145	0.276084	standard
7.59642	0.29093	standard
7.61222	0.264424	standard
1.2066	0.999737	standard
1.22667	1.00032	standard
2.41863	0.196073	standard
2.42146	0.196496	standard
2.46445	0.243173	standard
2.46727	0.242796	standard
2.83742	0.183483	standard
2.85576	0.189202	standard
2.88324	0.147948	standard
2.90158	0.153314	standard
3.45946	0.0318251	standard
3.46231	0.0327961	standard
3.47965	0.114251	standard
3.50014	0.16737	standard
3.52069	0.11331	standard
3.53804	0.0312036	standard
3.54089	0.0302239	standard
7.17181	0.174575	standard
7.18361	0.341124	standard
7.19532	0.186597	standard
7.5678	0.272566	standard
7.57914	0.266227	standard
7.59879	0.275059	standard
7.61054	0.266221	standard
1.20861	0.999515	standard
1.22467	1.00011	standard
2.42401	0.20132	standard
2.4262	0.201679	standard
2.46057	0.236232	standard
2.46293	0.236109	standard
2.84337	0.181335	standard
2.85814	0.183993	standard
2.88007	0.153319	standard
2.89474	0.153963	standard
3.46747	0.031377	standard
3.46984	0.0323857	standard
3.48368	0.113226	standard
3.50018	0.165285	standard
3.51653	0.114176	standard
3.53044	0.0314495	standard
3.53265	0.0305024	standard
7.17428	0.178231	standard
7.18361	0.33938	standard
7.19305	0.181817	standard
7.56861	0.270811	standard
7.57771	0.265759	standard
7.60011	0.268848	standard
7.60943	0.263217	standard
1.20994	0.999572	standard
1.22335	1.0	standard
2.42751	0.204688	standard
2.42934	0.205063	standard
2.45806	0.235808	standard
2.45988	0.235505	standard
2.84744	0.179837	standard
2.85973	0.180559	standard
2.87799	0.156634	standard
2.89028	0.156185	standard
3.47287	0.0314641	standard
3.47472	0.0321525	standard
3.48635	0.113816	standard
3.50006	0.167677	standard
3.51368	0.113908	standard
3.52533	0.0319923	standard
3.52717	0.0310548	standard
7.17586	0.180185	standard
7.18366	0.339956	standard
7.19147	0.180958	standard
7.56927	0.269577	standard
7.57677	0.266261	standard
7.60106	0.266524	standard
7.60883	0.267866	standard
1.21089	0.999663	standard
1.22239	1.00023	standard
2.42993	0.204981	standard
2.43158	0.205409	standard
2.45614	0.236139	standard
2.45763	0.235987	standard
2.85041	0.178138	standard
2.86092	0.179241	standard
2.8766	0.158856	standard
2.8871	0.157987	standard
3.47682	0.0313564	standard
3.47832	0.0322597	standard
3.48823	0.11346	standard
3.50004	0.165653	standard
3.51179	0.112737	standard
3.52161	0.0318214	standard
3.52328	0.0308084	standard
7.17694	0.180278	standard
7.18366	0.340813	standard
7.19038	0.180377	standard
7.56969	0.270165	standard
7.57611	0.268193	standard
7.60173	0.267474	standard
7.6084	0.268873	standard
1.21128	1.00018	standard
1.22204	1.0004	standard
2.43092	0.208498	standard
2.43237	0.208672	standard
2.45531	0.233322	standard
2.45677	0.233105	standard
2.8516	0.177245	standard
2.86142	0.178548	standard
2.876	0.159739	standard
2.88582	0.158839	standard
3.47827	0.0311077	standard
3.47974	0.0320509	standard
3.48904	0.114071	standard
3.49998	0.168024	standard
3.511	0.113055	standard
3.52023	0.0320559	standard
3.52169	0.0311097	standard
7.17744	0.180416	standard
7.18366	0.340799	standard
7.18999	0.180182	standard
7.56996	0.263406	standard
7.57583	0.267594	standard
7.60181	0.259159	standard
7.60818	0.268397	standard
1.21163	0.998674	standard
1.22167	1.0	standard
2.43178	0.207399	standard
2.43319	0.207744	standard
2.4547	0.23037	standard
2.4561	0.230417	standard
2.85259	0.176669	standard
2.86181	0.177728	standard
2.87551	0.15949	standard
2.88472	0.158989	standard
3.47963	0.0309092	standard
3.48105	0.0318858	standard
3.48969	0.113117	standard
3.5	0.166455	standard
3.51019	0.11448	standard
3.51892	0.0318838	standard
3.52033	0.0309092	standard
7.17783	0.179811	standard
7.18371	0.341397	standard
7.18959	0.179883	standard
7.57002	0.269037	standard
7.57565	0.267124	standard
7.60218	0.266424	standard
7.60791	0.261257	standard
1.21218	0.999942	standard
1.22115	1.00055	standard
2.43314	0.208928	standard
2.43441	0.208936	standard
2.45361	0.235222	standard
2.45471	0.234919	standard
2.85438	0.175585	standard
2.86251	0.176472	standard
2.87471	0.161642	standard
2.88284	0.160378	standard
3.48187	0.0308976	standard
3.48315	0.0318808	standard
3.49086	0.114838	standard
3.4999	0.168863	standard
3.50903	0.114555	standard
3.51681	0.0318618	standard
3.51809	0.0308856	standard
7.17853	0.180802	standard
7.18371	0.342312	standard
7.1889	0.180535	standard
7.57038	0.265089	standard
7.57534	0.262157	standard
7.60249	0.261531	standard
7.60775	0.271905	standard
1.21245	1.0	standard
1.22087	0.999824	standard
2.43373	0.209564	standard
2.43491	0.209839	standard
2.45307	0.228555	standard
2.45425	0.228597	standard
2.85507	0.175048	standard
2.86281	0.176029	standard
2.87431	0.161423	standard
2.88215	0.160569	standard
3.48286	0.0309263	standard
3.48405	0.0319071	standard
3.4913	0.113286	standard
3.49991	0.167726	standard
3.50853	0.114857	standard
3.51591	0.0318743	standard
3.5171	0.0309042	standard
7.17882	0.179908	standard
7.18371	0.340962	standard
7.1887	0.179669	standard
7.57048	0.266608	standard
7.5751	0.264555	standard
7.60274	0.263887	standard
7.60745	0.257955	standard
1.21265	0.999976	standard
1.22068	1.0	standard
2.43433	0.211524	standard
2.43541	0.211813	standard
2.45267	0.229527	standard
2.45376	0.229308	standard
2.85577	0.174688	standard
2.8631	0.175496	standard
2.87402	0.161871	standard
2.88145	0.161147	standard
3.48365	0.0310367	standard
3.48475	0.0319594	standard
3.49173	0.113597	standard
3.49998	0.168161	standard
3.50816	0.11396	standard
3.51511	0.0320234	standard
3.51621	0.031081	standard
7.17902	0.179767	standard
7.18371	0.341404	standard
7.1884	0.180257	standard
7.57062	0.261691	standard
7.57472	0.258978	standard
7.60274	0.25794	standard
7.60308	0.2576	standard
7.60737	0.260419	standard
1.21354	0.99962	standard
1.21978	1.0	standard
2.43669	0.219827	standard
2.43742	0.220058	standard
2.45077	0.229347	standard
2.4515	0.229325	standard
2.85864	0.17155	standard
2.86429	0.172651	standard
2.87273	0.165257	standard
2.87838	0.164358	standard
3.4875	0.0316833	standard
3.48824	0.0325258	standard
3.4936	0.11365	standard
3.50006	0.165654	standard
3.50621	0.116735	standard
3.5116	0.0316272	standard
3.51252	0.0305929	standard
7.18011	0.179885	standard
7.18371	0.340827	standard
7.18732	0.17997	standard
7.57104	0.26287	standard
7.57425	0.261716	standard
7.60361	0.260525	standard
7.60693	0.262109	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

5-Methyl-6-(2-thienyl)-2,3,4,5-tetrahydropyridazin-3-one

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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