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

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.03794
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H9ClN2O/c11-8-3-1-7(2-4-8)9-5-6-10(14)13-12-9/h1-4H,5-6H2,(H,13,14)
	Note 1	21,22?19,20
	Note 2	17,18?15,16

Sample description:

Compound	Type	Concentration
6-(4-Chlorophenyl)-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
15	7.505	1.5	8.509	0	0	0	0	0
16	0	7.505	0	8.509	0	0	0	0
17	0	0	7.717	1.5	0	0	0	0
18	0	0	0	7.717	0	0	0	0
19	0	0	0	0	2.648	-14.0	9.058	9.058
20	0	0	0	0	0	2.648	9.058	9.058
21	0	0	0	0	0	0	3.075	-14.0
22	0	0	0	0	0	0	0	3.075

Spectra

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

PPM	Amplitude	Peak Type
2.63285	0.475145	standard
2.64792	1.00075	standard
2.66299	0.544598	standard
3.06019	0.539632	standard
3.07524	0.995913	standard
3.09033	0.470756	standard
7.49784	0.804984	standard
7.51191	0.916325	standard
7.71	0.917249	standard
7.72407	0.804219	standard
2.32477	0.0510942	standard
2.45034	0.114911	standard
2.64576	0.434669	standard
2.80502	0.508829	standard
2.9182	0.508838	standard
3.07739	0.434453	standard
3.27284	0.114926	standard
3.39846	0.0511181	standard
7.35218	0.16173	standard
7.57128	1.0	standard
7.65069	0.999627	standard
7.86986	0.161775	standard
2.44983	0.0942503	standard
2.50686	0.128043	standard
2.56868	0.146131	standard
2.64604	0.476297	standard
2.75593	0.431945	standard
2.77414	0.475772	standard
2.94909	0.475784	standard
2.9673	0.431963	standard
3.07708	0.475769	standard
3.15456	0.146124	standard
3.21628	0.128081	standard
3.27329	0.0942666	standard
7.41184	0.287445	standard
7.55572	1.0	standard
7.6663	0.999936	standard
7.81019	0.2871	standard
2.5076	0.13342	standard
2.53952	0.158538	standard
2.60724	0.224127	standard
2.64658	0.518554	standard
2.73658	0.434067	standard
2.74958	0.461252	standard
2.97365	0.461265	standard
2.98666	0.434087	standard
3.07654	0.517777	standard
3.116	0.223991	standard
3.18361	0.158495	standard
3.21564	0.133331	standard
7.43912	0.386683	standard
7.54613	0.999413	standard
7.67581	1.0	standard
7.78287	0.387094	standard
2.52583	0.151657	standard
2.55077	0.173416	standard
2.61826	0.268767	standard
2.64665	0.541768	standard
2.72957	0.440306	standard
2.73992	0.460801	standard
2.98331	0.460815	standard
2.99366	0.440326	standard
3.07647	0.540798	standard
3.10499	0.26848	standard
3.17246	0.173531	standard
3.19729	0.15182	standard
7.44769	0.429064	standard
7.54258	0.999317	standard
7.67936	1.00001	standard
7.77429	0.429533	standard
2.54013	0.169481	standard
2.55986	0.188325	standard
2.64666	0.56676	standard
2.72392	0.449695	standard
2.73157	0.464395	standard
2.99167	0.464414	standard
2.99931	0.449719	standard
3.07646	0.565718	standard
3.16339	0.188496	standard
3.18299	0.169719	standard
7.45432	0.466454	standard
7.53958	1.00001	standard
7.68233	0.999946	standard
7.76758	0.46681	standard
2.60118	0.330632	standard
2.64636	0.809113	standard
2.69086	0.530212	standard
3.03238	0.530243	standard
3.07679	0.803538	standard
3.12206	0.33061	standard
7.48187	0.684264	standard
7.52419	0.999163	standard
7.69776	1.0	standard
7.74008	0.683586	standard
2.61706	0.423518	standard
2.64717	0.954819	standard
2.67723	0.564183	standard
3.04596	0.568583	standard
3.07601	0.946833	standard
3.10618	0.423478	standard
7.49014	0.775023	standard
7.51831	0.999878	standard
7.7037	1.0	standard
7.73184	0.774017	standard
2.62502	0.454704	standard
2.64761	1.00014	standard
2.67023	0.567224	standard
3.053	0.567282	standard
3.07558	0.991435	standard
3.09821	0.454654	standard
7.494	0.801994	standard
7.51516	0.975531	standard
7.70682	0.974507	standard
7.7279	0.803844	standard
2.62973	0.466895	standard
2.6478	1.00015	standard
2.66592	0.549739	standard
3.05732	0.549811	standard
3.07539	0.990865	standard
3.09351	0.466832	standard
7.49637	0.804416	standard
7.51322	0.937692	standard
7.70872	0.939883	standard
7.72564	0.804264	standard
2.63285	0.475215	standard
2.64792	1.00076	standard
2.66299	0.544679	standard
3.06019	0.539712	standard
3.07524	0.995914	standard
3.09033	0.470825	standard
7.49784	0.806224	standard
7.51191	0.91584	standard
7.71	0.916496	standard
7.72407	0.804928	standard
2.63508	0.477598	standard
2.648	1.00029	standard
2.66096	0.536798	standard
3.06228	0.536894	standard
3.07519	0.991028	standard
3.08815	0.477511	standard
7.49893	0.80735	standard
7.51103	0.9018	standard
7.71099	0.902001	standard
7.72301	0.809349	standard
2.63598	0.48697	standard
2.64802	1.00125	standard
2.66012	0.537298	standard
3.06312	0.5374	standard
3.07517	0.991901	standard
3.08726	0.486876	standard
7.49932	0.812021	standard
7.51064	0.892968	standard
7.71138	0.891528	standard
7.72259	0.81102	standard
2.63672	0.490627	standard
2.64805	1.00034	standard
2.65942	0.52299	standard
3.06382	0.523097	standard
3.07514	0.991222	standard
3.08652	0.490528	standard
7.49971	0.812872	standard
7.51024	0.891301	standard
7.71167	0.886686	standard
7.72219	0.819106	standard
2.63806	0.493744	standard
2.64807	1.0	standard
2.65818	0.522453	standard
3.06505	0.522575	standard
3.07512	0.990309	standard
3.08518	0.49363	standard
7.5003	0.816319	standard
7.50975	0.881703	standard
7.71226	0.878888	standard
7.72161	0.814744	standard
2.63855	0.494308	standard
2.64807	1.0	standard
2.65763	0.516062	standard
3.06555	0.5216	standard
3.07512	0.989155	standard
3.08468	0.494181	standard
7.5006	0.817677	standard
7.50945	0.881294	standard
7.71246	0.882588	standard
7.72142	0.813056	standard
2.63905	0.493779	standard
2.64809	1.0006	standard
2.65719	0.519637	standard
3.06604	0.519832	standard
3.07507	0.997585	standard
3.08419	0.493588	standard
7.50079	0.816244	standard
7.50925	0.878118	standard
7.71265	0.873883	standard
7.72111	0.82189	standard
2.64118	0.507657	standard
2.64812	1.00388	standard
2.65516	0.511355	standard
3.06808	0.511526	standard
3.07507	0.99185	standard
3.08206	0.507493	standard
7.50188	0.840842	standard
7.50837	0.858514	standard
7.71364	0.856157	standard
7.72013	0.831924	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

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

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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