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

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.01021
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C6H10N2O/c1-5-3-4-6(9)8(2)7-5/h3-4H2,1-2H3
	Note 1	16,17?18,19

Sample description:

Compound	Type	Concentration
2,6-Dimethyl-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

	10	11	12	13	14	15	16	17	18	19
10	2.062	-14.0	-14.0	0	0	0	0	0	0	0
11	0	2.062	-14.0	0	0	0	0	0	0	0
12	0	0	2.062	0	0	0	0	0	0	0
13	0	0	0	3.242	-14.0	-14.0	0	0	0	0
14	0	0	0	0	3.242	-14.0	0	0	0	0
15	0	0	0	0	0	3.242	0	0	0	0
16	0	0	0	0	0	0	2.473	-14.0	8.48	8.48
17	0	0	0	0	0	0	0	2.473	8.48	8.48
18	0	0	0	0	0	0	0	0	2.579	-14.0
19	0	0	0	0	0	0	0	0	0	2.579

Spectra

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

PPM	Amplitude	Peak Type
2.06237	1.0	standard
2.45838	0.0983482	standard
2.47219	0.253945	standard
2.48585	0.180528	standard
2.5655	0.18055	standard
2.57917	0.259103	standard
2.59297	0.0982985	standard
3.242	0.998052	standard
2.06239	1.0	standard
2.28986	0.0375541	standard
2.52567	0.920489	standard
2.75822	0.0291011	standard
2.96065	0.0153611	standard
3.242	0.993914	standard
2.06237	0.998256	standard
2.23263	0.0204021	standard
2.35254	0.0336941	standard
2.52567	0.75451	standard
2.6986	0.0316921	standard
2.78986	0.0125141	standard
2.81574	0.0128551	standard
3.242	1.0	standard
2.06237	1.0	standard
2.30196	0.0172502	standard
2.33489	0.0174131	standard
2.38177	0.036478	standard
2.47541	0.273706	standard
2.52549	0.579442	standard
2.57593	0.273362	standard
2.66954	0.0356334	standard
2.71636	0.0160541	standard
2.74929	0.0153342	standard
3.242	0.998771	standard
2.06237	1.0	standard
2.32388	0.0182531	standard
2.35874	0.020076	standard
2.39129	0.038421	standard
2.47452	0.267569	standard
2.52032	0.49662	standard
2.53103	0.4966	standard
2.57682	0.267378	standard
2.66005	0.0378211	standard
2.69255	0.0192391	standard
2.72727	0.0170623	standard
3.242	0.99798	standard
2.06237	1.0	standard
2.34134	0.0197742	standard
2.37813	0.0245841	standard
2.3987	0.040906	standard
2.47383	0.264344	standard
2.51782	0.43749	standard
2.53352	0.437467	standard
2.57751	0.264187	standard
2.65264	0.040457	standard
2.67311	0.0240261	standard
2.70998	0.01896	standard
3.242	0.999314	standard
2.06237	0.999013	standard
2.41568	0.039341	standard
2.43364	0.0581843	standard
2.44685	0.0608645	standard
2.47203	0.22589	standard
2.50632	0.239531	standard
2.54503	0.239517	standard
2.57931	0.22585	standard
2.6045	0.0608025	standard
2.61771	0.0581102	standard
2.63567	0.039248	standard
3.242	1.0	standard
2.06237	1.0	standard
2.43764	0.056485	standard
2.44556	0.0670791	standard
2.46261	0.0965938	standard
2.47225	0.218896	standard
2.49785	0.19699	standard
2.55349	0.196981	standard
2.5791	0.218884	standard
2.58874	0.0965938	standard
2.60568	0.0669845	standard
2.61371	0.056291	standard
3.242	0.999712	standard
2.06237	0.998968	standard
2.44775	0.0708732	standard
2.45188	0.0773771	standard
2.47227	0.227174	standard
2.49208	0.185512	standard
2.55911	0.183015	standard
2.57908	0.227146	standard
2.59946	0.0773601	standard
2.60359	0.0708562	standard
3.242	1.0	standard
2.06237	1.0	standard
2.45355	0.0840536	standard
2.45573	0.0879027	standard
2.47222	0.241592	standard
2.48834	0.179413	standard
2.56304	0.182877	standard
2.57912	0.241578	standard
2.59552	0.0879635	standard
2.5977	0.0840924	standard
3.242	0.999091	standard
2.06237	1.0	standard
2.45838	0.0984953	standard
2.47218	0.253618	standard
2.48585	0.180806	standard
2.5655	0.180828	standard
2.57917	0.258787	standard
2.59297	0.0984456	standard
3.242	0.998826	standard
2.06237	1.0	standard
2.46011	0.109333	standard
2.47219	0.269115	standard
2.48403	0.181904	standard
2.56722	0.181839	standard
2.57912	0.272298	standard
2.59124	0.109302	standard
3.242	0.9971	standard
2.06237	1.0	standard
2.46093	0.114104	standard
2.47224	0.28087	standard
2.48338	0.180469	standard
2.56797	0.180467	standard
2.57911	0.280867	standard
2.59041	0.114101	standard
3.242	0.998646	standard
2.06237	0.999091	standard
2.46169	0.119621	standard
2.47228	0.283365	standard
2.48273	0.17985	standard
2.56857	0.184453	standard
2.57907	0.287426	standard
2.58965	0.119588	standard
3.242	1.0	standard
2.06237	1.0	standard
2.46296	0.125164	standard
2.47232	0.291757	standard
2.48168	0.185575	standard
2.56966	0.185574	standard
2.57902	0.291755	standard
2.58838	0.125162	standard
3.242	0.99934	standard
2.06237	1.0	standard
2.4635	0.12828	standard
2.47237	0.296499	standard
2.48124	0.186832	standard
2.57006	0.182049	standard
2.57898	0.29647	standard
2.58784	0.128275	standard
3.242	0.998311	standard
2.06237	0.998587	standard
2.46394	0.131707	standard
2.47238	0.298522	standard
2.48084	0.183962	standard
2.57051	0.183985	standard
2.57893	0.301938	standard
2.5874	0.131676	standard
3.242	1.0	standard
2.06237	0.999436	standard
2.46602	0.138497	standard
2.47254	0.319457	standard
2.47905	0.181417	standard
2.57229	0.181417	standard
2.57881	0.319456	standard
2.58533	0.138496	standard
3.242	1.0	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

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

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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