1-(3-Methylpyrazin-2-yl)ethan-1-one

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.03363
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C7H8N2O/c1-5-7(6(2)10)9-4-3-8-5/h3-4H,1-2H3
	Note 1	11,12,13?14,15,16
	Note 2	17?18

Sample description:

Compound	Type	Concentration
1-(3-Methylpyrazin-2-yl)ethan-1-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

	11	12	13	14	15	16	17	18
11	2.704	-14.0	-14.0	0	0	0	0	0
12	0	2.704	-14.0	0	0	0	0	0
13	0	0	2.704	0	0	0	0	0
14	0	0	0	2.728	-14.0	-14.0	0	0
15	0	0	0	0	2.728	-14.0	0	0
16	0	0	0	0	0	2.728	0	0
17	0	0	0	0	0	0	8.642	1.604
18	0	0	0	0	0	0	0	8.57

Spectra

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

PPM	Amplitude	Peak Type
2.70391	1.0	standard
2.72781	0.999245	standard
8.56908	0.212549	standard
8.57123	0.217208	standard
8.64079	0.220941	standard
8.64277	0.216116	standard
2.71586	1.0	standard
8.58753	0.212536	standard
8.62434	0.212446	standard
2.70752	1.0	standard
2.72421	0.999869	standard
8.58063	0.207876	standard
8.63125	0.208089	standard
2.70517	1.0	standard
2.72655	0.999162	standard
8.578	0.212208	standard
8.63399	0.211957	standard
2.70474	1.00001	standard
2.72699	0.999945	standard
8.57718	0.214441	standard
8.6348	0.214247	standard
2.70448	1.00001	standard
2.72725	0.999504	standard
8.5765	0.216028	standard
8.63549	0.21594	standard
2.70395	0.998738	standard
2.72777	1.00007	standard
8.56705	0.197689	standard
8.57336	0.220519	standard
8.63864	0.221211	standard
8.64479	0.198643	standard
2.70392	1.00001	standard
2.72781	0.9998	standard
8.56807	0.20533	standard
8.57233	0.220363	standard
8.63966	0.220191	standard
8.64392	0.205105	standard
2.70391	0.99946	standard
2.72781	1.0	standard
8.56858	0.210059	standard
8.57171	0.219797	standard
8.64016	0.217948	standard
8.64344	0.207947	standard
2.70391	1.0	standard
2.72781	0.999221	standard
8.56886	0.212439	standard
8.57137	0.218891	standard
8.64052	0.219078	standard
8.64303	0.212707	standard
2.70391	0.999799	standard
2.72781	1.0	standard
8.56908	0.212997	standard
8.57123	0.217555	standard
8.64079	0.220656	standard
8.64277	0.216311	standard
2.70391	1.0	standard
2.72781	0.999762	standard
8.56924	0.214549	standard
8.57105	0.216806	standard
8.64081	0.213891	standard
8.64278	0.211351	standard
2.70391	0.999693	standard
2.72781	1.0	standard
8.56933	0.216823	standard
8.57095	0.218725	standard
8.64091	0.21486	standard
8.64268	0.213045	standard
2.70391	0.999542	standard
2.72781	1.0	standard
8.56928	0.211609	standard
8.571	0.21273	standard
8.64101	0.216804	standard
8.64258	0.216067	standard
2.70391	1.0	standard
2.72781	0.99997	standard
8.56948	0.215177	standard
8.5709	0.215943	standard
8.64109	0.215703	standard
8.64251	0.215208	standard
2.70391	1.0	standard
2.72781	0.999517	standard
8.56947	0.216059	standard
8.57081	0.215969	standard
8.64108	0.2162	standard
8.64242	0.215688	standard
2.70391	0.999915	standard
2.72781	1.0	standard
8.56956	0.216406	standard
8.57081	0.216412	standard
8.64117	0.216924	standard
8.64243	0.2168	standard
2.70391	0.999601	standard
2.72781	1.0	standard
8.56961	0.212231	standard
8.57067	0.212785	standard
8.64134	0.219055	standard
8.64226	0.218829	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

1-(3-Methylpyrazin-2-yl)ethan-1-one

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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