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

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.03800
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C11H12N2O/c1-9-7-8-11(14)13(12-9)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
	Note 1	25,26?23,24

Sample description:

Compound	Type	Concentration
6-Methyl-2-phenyl-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

	15	16	17	18	19	20	21	22	23	24	25	26
15	2.105	-14.0	-14.0	0	0	0	0	0	0	0	0	0
16	0	2.105	-14.0	0	0	0	0	0	0	0	0	0
17	0	0	2.105	0	0	0	0	0	0	0	0	0
18	0	0	0	7.455	7.805	7.805	0	0	0	0	0	0
19	0	0	0	0	7.515	1.5	7.986	0	0	0	0	0
20	0	0	0	0	0	7.515	0	7.986	0	0	0	0
21	0	0	0	0	0	0	7.363	1.5	0	0	0	0
22	0	0	0	0	0	0	0	7.363	0	0	0	0
23	0	0	0	0	0	0	0	0	2.688	-14.0	8.78	8.78
24	0	0	0	0	0	0	0	0	0	2.688	8.78	8.78
25	0	0	0	0	0	0	0	0	0	0	2.76	-14.0
26	0	0	0	0	0	0	0	0	0	0	0	2.76

Spectra

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

PPM	Amplitude	Peak Type
2.10542	1.0	standard
2.67088	0.068982	standard
2.67384	0.0758027	standard
2.68786	0.223945	standard
2.70158	0.18242	standard
2.74681	0.18241	standard
2.76053	0.223337	standard
2.77455	0.0757918	standard
2.77751	0.068974	standard
7.35627	0.252753	standard
7.36924	0.299105	standard
7.44074	0.0569231	standard
7.45365	0.124834	standard
7.46633	0.127384	standard
7.50312	0.182356	standard
7.516	0.247363	standard
7.52886	0.096059	standard
2.10542	0.951466	standard
2.72419	1.0	standard
7.21922	0.0413231	standard
7.44986	0.858553	standard
2.10542	1.0	standard
2.56381	0.0253941	standard
2.72414	0.91784	standard
2.88443	0.024525	standard
7.2826	0.0630571	standard
7.41526	0.473232	standard
7.46181	0.59661	standard
7.71753	0.0116261	standard
2.10542	1.0	standard
2.50117	0.010389	standard
2.51531	0.0100501	standard
2.59495	0.0280843	standard
2.72419	0.80678	standard
2.8534	0.027704	standard
2.93328	0.00936012	standard
2.94707	0.00962512	standard
7.30809	0.0828904	standard
7.40182	0.328605	standard
7.41617	0.301246	standard
7.4713	0.498249	standard
7.54906	0.097476	standard
7.66189	0.0148931	standard
2.10542	1.0	standard
2.52414	0.0110713	standard
2.54179	0.0107131	standard
2.60524	0.02953	standard
2.72419	0.752031	standard
2.84315	0.029263	standard
2.9067	0.0102681	standard
2.9242	0.010565	standard
7.31558	0.093065	standard
7.39816	0.296488	standard
7.47434	0.467364	standard
7.54262	0.110406	standard
7.64374	0.0166103	standard
2.10542	1.0	standard
2.54249	0.0119752	standard
2.56212	0.0117141	standard
2.61335	0.031038	standard
2.69139	0.285133	standard
2.72419	0.695758	standard
2.757	0.284961	standard
2.83504	0.030838	standard
2.88612	0.011409	standard
2.9058	0.0116141	standard
7.32099	0.103093	standard
7.39503	0.278847	standard
7.4305	0.162604	standard
7.47731	0.457031	standard
7.53749	0.121987	standard
7.62921	0.018448	standard
2.10542	1.0	standard
2.62364	0.0247467	standard
2.64845	0.0616312	standard
2.68798	0.251239	standard
2.716	0.321715	standard
2.73242	0.323207	standard
2.76041	0.251591	standard
2.7999	0.0617549	standard
2.82475	0.0246957	standard
7.34238	0.180144	standard
7.38005	0.27061	standard
7.40871	0.041682	standard
7.44676	0.0770799	standard
7.45462	0.0791196	standard
7.48613	0.316144	standard
7.52172	0.167192	standard
7.5534	0.0468136	standard
7.56538	0.0367214	standard
2.10542	1.0	standard
2.64858	0.038055	standard
2.6612	0.0569564	standard
2.66999	0.058664	standard
2.68769	0.224867	standard
2.71126	0.237271	standard
2.73703	0.237233	standard
2.7607	0.224713	standard
2.7784	0.058645	standard
2.78719	0.0569651	standard
2.7997	0.0381023	standard
7.34927	0.220571	standard
7.37444	0.296871	standard
7.42493	0.0409561	standard
7.45038	0.085525	standard
7.47425	0.169198	standard
7.49399	0.225218	standard
7.51842	0.194218	standard
7.54171	0.0603162	standard
2.10542	1.0	standard
2.6602	0.0498038	standard
2.6673	0.0624786	standard
2.67854	0.0801393	standard
2.68781	0.216651	standard
2.70464	0.189312	standard
2.70719	0.203924	standard
2.74122	0.205759	standard
2.74354	0.19191	standard
2.76058	0.216876	standard
2.76974	0.0805195	standard
2.78109	0.0624257	standard
2.78819	0.0497849	standard
7.35276	0.236115	standard
7.37188	0.301253	standard
7.43296	0.0464602	standard
7.45219	0.101038	standard
7.47077	0.147906	standard
7.49816	0.202498	standard
7.51712	0.218977	standard
7.53582	0.0744006	standard
2.10542	1.0	standard
2.66667	0.0596657	standard
2.67122	0.0689368	standard
2.68273	0.105903	standard
2.68786	0.218145	standard
2.70227	0.179748	standard
2.70402	0.188158	standard
2.7444	0.190662	standard
2.76053	0.218236	standard
2.76566	0.105909	standard
2.77718	0.0691953	standard
2.78161	0.0600237	standard
7.35489	0.246661	standard
7.37034	0.299784	standard
7.43763	0.0519636	standard
7.45313	0.114193	standard
7.46823	0.135972	standard
7.50101	0.192055	standard
7.51641	0.23505	standard
7.5317	0.0872891	standard
2.10542	1.0	standard
2.67088	0.068997	standard
2.67384	0.0758178	standard
2.68786	0.223646	standard
2.70158	0.182465	standard
2.74681	0.182471	standard
2.76053	0.224178	standard
2.77455	0.0758218	standard
2.77751	0.068999	standard
7.35627	0.252838	standard
7.36924	0.299206	standard
7.44074	0.0569421	standard
7.45365	0.124876	standard
7.46633	0.127427	standard
7.50312	0.182419	standard
7.516	0.247447	standard
7.52886	0.0960909	standard
2.10542	1.0	standard
2.67371	0.0777663	standard
2.67568	0.0827085	standard
2.68785	0.230519	standard
2.69976	0.177339	standard
2.74863	0.177358	standard
2.76055	0.232124	standard
2.77261	0.0827779	standard
2.77458	0.0778118	standard
7.35727	0.257588	standard
7.36842	0.297371	standard
7.44285	0.0606517	standard
7.45398	0.132484	standard
7.46495	0.121647	standard
7.50462	0.177756	standard
7.51575	0.254662	standard
7.52685	0.10228	standard
2.10542	1.0	standard
2.67483	0.0817769	standard
2.67645	0.086002	standard
2.68785	0.235151	standard
2.69892	0.178063	standard
2.74937	0.178013	standard
2.76057	0.239873	standard
2.77184	0.0860322	standard
2.77346	0.0817948	standard
7.35765	0.260251	standard
7.36812	0.296794	standard
7.44374	0.0620706	standard
7.45409	0.136531	standard
7.46435	0.119075	standard
7.50526	0.176802	standard
7.51563	0.259184	standard
7.526	0.105953	standard
2.10542	1.0	standard
2.67588	0.0867794	standard
2.6771	0.0901299	standard
2.68782	0.243979	standard
2.69833	0.175172	standard
2.75009	0.180666	standard
2.76057	0.244424	standard
2.77116	0.0885461	standard
2.77256	0.0847948	standard
7.35799	0.262912	standard
7.3678	0.297099	standard
7.44446	0.0634316	standard
7.45418	0.139661	standard
7.46386	0.116827	standard
7.50585	0.173643	standard
7.51556	0.264003	standard
7.52534	0.10841	standard
2.10542	1.0	standard
2.67822	0.0976114	standard
2.68782	0.24852	standard
2.69716	0.178838	standard
2.75113	0.17877	standard
2.76059	0.25536	standard
2.77017	0.0975354	standard
7.35858	0.264269	standard
7.3673	0.296783	standard
7.44569	0.0655184	standard
7.45436	0.14329	standard
7.46294	0.113175	standard
7.50678	0.170456	standard
7.51544	0.267313	standard
7.52416	0.112711	standard
2.10542	1.0	standard
2.67871	0.0995732	standard
2.6878	0.254338	standard
2.6967	0.179175	standard
2.75159	0.179109	standard
2.76059	0.262168	standard
2.76968	0.0994985	standard
7.35882	0.265239	standard
7.36706	0.295982	standard
7.44621	0.0665272	standard
7.45436	0.146525	standard
7.46255	0.11155	standard
7.5072	0.169465	standard
7.51538	0.266875	standard
7.52362	0.115375	standard
2.10542	1.0	standard
2.67919	0.101969	standard
2.6878	0.262557	standard
2.69634	0.180455	standard
2.75205	0.180446	standard
2.76059	0.261976	standard
2.7692	0.10196	standard
7.35902	0.266113	standard
7.3669	0.295323	standard
7.44669	0.0672811	standard
7.45446	0.14801	standard
7.4622	0.110191	standard
7.50756	0.169681	standard
7.51536	0.269383	standard
7.52318	0.117218	standard
2.10542	1.0	standard
2.68111	0.124898	standard
2.68787	0.282625	standard
2.69454	0.185902	standard
2.7538	0.178666	standard
2.76052	0.289515	standard
2.76722	0.119566	standard
7.35996	0.271408	standard
7.36603	0.292967	standard
7.44869	0.0713171	standard
7.45464	0.155724	standard
7.46061	0.104084	standard
7.50918	0.16264	standard
7.51522	0.273066	standard
7.52122	0.12446	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

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

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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