6-Methyl-2,3,4,5-tetrahydropyridazin-3-one

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.05764
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C5H8N2O/c1-4-2-3-5(8)7-6-4/h2-3H2,1H3,(H,7,8)
	Note 1	12,13?14,15

Sample description:

Compound	Type	Concentration
6-Methyl-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

	9	10	11	12	13	14	15
9	2.036	-14.0	-14.0	0	0	0	0
10	0	2.036	-14.0	0	0	0	0
11	0	0	2.036	0	0	0	0
12	0	0	0	2.479	-14.0	8.478	8.478
13	0	0	0	0	2.479	8.478	8.478
14	0	0	0	0	0	2.596	-14.0
15	0	0	0	0	0	0	2.596

Spectra

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

PPM	Amplitude	Peak Type
2.03599	1.0	standard
2.46447	0.104693	standard
2.47847	0.265348	standard
2.49222	0.180426	standard
2.58298	0.184219	standard
2.59678	0.26529	standard
2.61068	0.104757	standard
2.036	1.0	standard
2.29759	0.0351271	standard
2.53761	0.882549	standard
2.77557	0.0273211	standard
2.9669	0.00829612	standard
2.03599	1.0	standard
2.24384	0.0182271	standard
2.27577	0.0165751	standard
2.35859	0.0342021	standard
2.48478	0.290752	standard
2.53756	0.699763	standard
2.59047	0.290072	standard
2.71641	0.032154	standard
2.79799	0.0122801	standard
2.83003	0.0123261	standard
2.03599	1.0	standard
2.31118	0.0180673	standard
2.34937	0.0195151	standard
2.38749	0.037971	standard
2.4812	0.267108	standard
2.53224	0.506881	standard
2.54301	0.506858	standard
2.59405	0.267064	standard
2.68764	0.037097	standard
2.72578	0.0182652	standard
2.76387	0.0163091	standard
2.03599	1.0	standard
2.333	0.0196564	standard
2.37352	0.024242	standard
2.39683	0.040647	standard
2.48033	0.263576	standard
2.52903	0.43926	standard
2.54622	0.439247	standard
2.5949	0.263673	standard
2.6783	0.0400111	standard
2.70168	0.0234091	standard
2.74215	0.0185173	standard
2.03599	1.0	standard
2.35023	0.021597	standard
2.4041	0.0446923	standard
2.47967	0.260603	standard
2.527	0.389717	standard
2.54828	0.390502	standard
2.59558	0.260346	standard
2.67115	0.0442372	standard
2.72501	0.0207911	standard
2.03599	1.0	standard
2.42314	0.0432499	standard
2.43948	0.059537	standard
2.45615	0.0675081	standard
2.47839	0.221392	standard
2.51397	0.225472	standard
2.56128	0.225462	standard
2.59687	0.222467	standard
2.6191	0.067403	standard
2.63577	0.059449	standard
2.65211	0.0431479	standard
2.03599	1.0	standard
2.44464	0.0613831	standard
2.45165	0.0704579	standard
2.47856	0.220447	standard
2.5045	0.191893	standard
2.57062	0.190258	standard
2.59669	0.220293	standard
2.62349	0.0703002	standard
2.63062	0.061125	standard
2.03599	1.0	standard
2.4546	0.0770222	standard
2.45805	0.0823537	standard
2.47855	0.232117	standard
2.49852	0.18206	standard
2.57663	0.182018	standard
2.5967	0.232542	standard
2.61708	0.0818367	standard
2.62067	0.0763366	standard
2.03599	1.0	standard
2.46043	0.0911358	standard
2.46196	0.0938928	standard
2.47849	0.249889	standard
2.49472	0.18141	standard
2.58053	0.181403	standard
2.59676	0.250121	standard
2.61329	0.0938878	standard
2.61483	0.0911327	standard
2.03599	1.0	standard
2.46447	0.104702	standard
2.47847	0.265002	standard
2.49222	0.180446	standard
2.58298	0.184242	standard
2.59678	0.265103	standard
2.61068	0.104769	standard
2.03599	1.0	standard
2.46644	0.11472	standard
2.47853	0.279756	standard
2.49042	0.182833	standard
2.58473	0.182753	standard
2.59672	0.279684	standard
2.60878	0.117678	standard
2.03599	1.0	standard
2.4673	0.119703	standard
2.47857	0.285515	standard
2.48977	0.181747	standard
2.58548	0.181757	standard
2.59664	0.288182	standard
2.60795	0.119673	standard
2.03599	1.0	standard
2.46803	0.121866	standard
2.47862	0.29244	standard
2.48912	0.18138	standard
2.58608	0.185605	standard
2.59663	0.291704	standard
2.60718	0.125212	standard
2.03599	1.0	standard
2.46925	0.13087	standard
2.47868	0.296373	standard
2.48803	0.182776	standard
2.58712	0.182726	standard
2.59653	0.304572	standard
2.6059	0.130915	standard
2.03599	1.0	standard
2.4698	0.134137	standard
2.47872	0.302052	standard
2.48758	0.184315	standard
2.58762	0.179619	standard
2.59649	0.304693	standard
2.60536	0.134207	standard
2.03599	1.0	standard
2.47029	0.133756	standard
2.47877	0.307167	standard
2.48719	0.181591	standard
2.58801	0.186031	standard
2.59648	0.307258	standard
2.60491	0.137579	standard
2.03599	1.0	standard
2.47232	0.144832	standard
2.47888	0.319318	standard
2.48535	0.184455	standard
2.58985	0.179514	standard
2.59637	0.319415	standard
2.60283	0.144975	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

6-Methyl-2,3,4,5-tetrahydropyridazin-3-one

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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