1-Methyl-2-pyridone

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.05291
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C6H7NO/c1-7-5-3-2-4-6(7)8/h2-5H,1H3
	Note 1	HSQC

Sample description:

Compound	Type	Concentration
1-Methyl-2-pyridone	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	3.59	-14.0	-14.0	0	0	0	0
10	0	3.59	-14.0	0	0	0	0
11	0	0	3.59	0	0	0	0
12	0	0	0	6.556	7.679	8.985	0
13	0	0	0	0	7.668	1.75	4.795
14	0	0	0	0	0	6.64	0
15	0	0	0	0	0	0	7.787

Spectra

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

PPM	Amplitude	Peak Type
3.59014	1.0	standard
6.54144	0.0723223	standard
6.55617	0.124925	standard
6.5691	0.101754	standard
6.6319	0.123592	standard
6.63447	0.125414	standard
6.64685	0.0896074	standard
6.64943	0.0875029	standard
7.65653	0.053475	standard
7.65916	0.0570972	standard
7.66456	0.0684342	standard
7.66773	0.0843661	standard
7.67183	0.0623623	standard
7.67714	0.0636322	standard
7.67976	0.0602866	standard
7.78316	0.184517	standard
7.79106	0.163082	standard
3.59014	1.0	standard
6.29153	0.0159011	standard
6.56114	0.2309	standard
6.65158	0.300814	standard
7.33993	0.00753312	standard
7.48415	0.0443231	standard
7.60466	0.102182	standard
7.74699	0.292796	standard
7.78468	0.228568	standard
7.8557	0.0825001	standard
3.59014	1.0	standard
6.38348	0.0216501	standard
6.54277	0.134459	standard
6.58535	0.195455	standard
6.63542	0.295847	standard
6.72666	0.0314301	standard
7.44179	0.00581312	standard
7.54663	0.0423551	standard
7.62628	0.0914254	standard
7.67974	0.0977155	standard
7.76113	0.304802	standard
7.83472	0.08549	standard
3.59014	1.0	standard
6.429	0.0265072	standard
6.4661	0.0119831	standard
6.54431	0.13652	standard
6.59794	0.204559	standard
6.62805	0.265397	standard
6.70424	0.0367421	standard
7.57738	0.0415674	standard
7.63713	0.0849541	standard
7.6732	0.0875017	standard
7.71688	0.087727	standard
7.76372	0.25335	standard
7.82232	0.09747	standard
3.59014	1.0	standard
6.44418	0.0286105	standard
6.54616	0.13619	standard
6.6177	0.252624	standard
6.69621	0.0404564	standard
6.72547	0.0191111	standard
7.58756	0.041837	standard
7.64075	0.0826734	standard
7.67083	0.0870226	standard
7.71343	0.0786061	standard
7.74177	0.113143	standard
7.76634	0.236167	standard
7.81813	0.102434	standard
3.59014	1.0	standard
6.45668	0.0302895	standard
6.54771	0.135506	standard
6.60946	0.260902	standard
6.6905	0.043726	standard
6.71595	0.0221593	standard
7.59576	0.0423171	standard
7.64357	0.0806011	standard
7.66899	0.088173	standard
7.70751	0.0729771	standard
7.73364	0.092387	standard
7.76841	0.229824	standard
7.8151	0.105879	standard
3.59014	1.0	standard
6.50943	0.05069	standard
6.55415	0.128899	standard
6.59045	0.140576	standard
6.61846	0.148213	standard
6.6282	0.155834	standard
6.66322	0.0616843	standard
6.67286	0.051034	standard
7.63262	0.0476236	standard
7.64252	0.0532108	standard
7.65647	0.0730271	standard
7.66707	0.0986099	standard
7.67798	0.0562146	standard
7.69238	0.0688221	standard
7.70226	0.0655293	standard
7.77628	0.20643	standard
7.80016	0.141126	standard
3.59014	1.0	standard
6.52583	0.0606872	standard
6.55552	0.127671	standard
6.58065	0.119146	standard
6.6248	0.135984	standard
6.6306	0.140978	standard
6.65467	0.0736832	standard
6.6604	0.0679273	standard
7.64459	0.0498833	standard
7.65054	0.0542391	standard
7.66067	0.0706539	standard
7.66739	0.091056	standard
7.67509	0.0594015	standard
7.68523	0.0661582	standard
7.69112	0.0627546	standard
7.77955	0.195334	standard
7.79545	0.152359	standard
3.59014	1.0	standard
6.53375	0.0663645	standard
6.55595	0.126686	standard
6.5751	0.109993	standard
6.62821	0.129863	standard
6.63233	0.133071	standard
6.65067	0.081188	standard
6.65474	0.077487	standard
7.65068	0.0518138	standard
7.65478	0.0558043	standard
7.66255	0.0691073	standard
7.66756	0.0867783	standard
7.6735	0.0610759	standard
7.68135	0.0652366	standard
7.68541	0.0619367	standard
7.7813	0.189831	standard
7.79324	0.157805	standard
3.59014	1.0	standard
6.53841	0.0698291	standard
6.5561	0.126252	standard
6.57158	0.105038	standard
6.63045	0.126908	standard
6.63354	0.129199	standard
6.64836	0.0857532	standard
6.65158	0.0830441	standard
7.65418	0.0524857	standard
7.65747	0.056396	standard
7.66382	0.0691343	standard
7.6676	0.0850967	standard
7.67247	0.0619556	standard
7.67883	0.0639042	standard
7.68211	0.0605199	standard
7.78236	0.186561	standard
7.79195	0.160843	standard
3.59014	1.0	standard
6.54144	0.0723223	standard
6.55617	0.124926	standard
6.5691	0.101754	standard
6.6319	0.123593	standard
6.63447	0.125415	standard
6.64685	0.0896074	standard
6.64943	0.0875029	standard
7.65653	0.053476	standard
7.65916	0.0570972	standard
7.66456	0.0684352	standard
7.66773	0.0843671	standard
7.67183	0.0623624	standard
7.67714	0.0636332	standard
7.67976	0.0602876	standard
7.78316	0.184517	standard
7.79106	0.163082	standard
3.59014	1.0	standard
6.54362	0.0741413	standard
6.55617	0.125413	standard
6.56731	0.09943	standard
6.63296	0.120714	standard
6.6352	0.122258	standard
6.64583	0.0915782	standard
6.64808	0.089796	standard
7.65829	0.0544331	standard
7.66045	0.0578932	standard
7.66514	0.0684948	standard
7.66771	0.0823681	standard
7.67123	0.0637176	standard
7.67594	0.0634408	standard
7.67809	0.0602748	standard
7.78365	0.18289	standard
7.79047	0.164496	standard
3.59014	1.0	standard
6.54446	0.0747812	standard
6.55619	0.124453	standard
6.56662	0.098488	standard
6.63344	0.12019	standard
6.6355	0.121615	standard
6.64543	0.0928418	standard
6.64749	0.0911977	standard
7.65886	0.0540292	standard
7.66096	0.0575933	standard
7.66531	0.067813	standard
7.66786	0.0835803	standard
7.67106	0.0634106	standard
7.67543	0.06272	standard
7.67752	0.0594333	standard
7.78385	0.182153	standard
7.79027	0.164969	standard
3.59014	1.0	standard
6.5452	0.0755343	standard
6.5562	0.123814	standard
6.56602	0.097656	standard
6.63384	0.120242	standard
6.6357	0.121545	standard
6.64502	0.0930451	standard
6.64701	0.0914493	standard
7.65955	0.0548823	standard
7.66145	0.0584278	standard
7.6655	0.0679635	standard
7.66779	0.0819871	standard
7.67086	0.063923	standard
7.67492	0.0623061	standard
7.67695	0.0588356	standard
7.78405	0.181272	standard
7.79008	0.165801	standard
3.59014	1.0	standard
6.54639	0.0766082	standard
6.55621	0.123555	standard
6.56493	0.096336	standard
6.63451	0.11793	standard
6.63622	0.119153	standard
6.64441	0.095125	standard
6.64613	0.0937163	standard
7.66054	0.0556629	standard
7.66215	0.0590182	standard
7.66577	0.067294	standard
7.66791	0.0826403	standard
7.6706	0.0638767	standard
7.67422	0.0621023	standard
7.67596	0.0587372	standard
7.78434	0.180143	standard
7.78968	0.167013	standard
3.59014	1.0	standard
6.54699	0.0771133	standard
6.55621	0.123976	standard
6.56444	0.0958111	standard
6.63482	0.11936	standard
6.63631	0.120474	standard
6.64421	0.0955737	standard
6.64584	0.0942474	standard
7.6609	0.0547205	standard
7.66257	0.0583913	standard
7.66599	0.0683262	standard
7.66782	0.0817092	standard
7.67052	0.0637904	standard
7.67392	0.0619898	standard
7.67558	0.058588	standard
7.78454	0.179834	standard
7.78958	0.167397	standard
3.59014	1.0	standard
6.54739	0.0774852	standard
6.55621	0.124736	standard
6.56404	0.0953101	standard
6.63499	0.116737	standard
6.63653	0.117843	standard
6.64401	0.096182	standard
6.64555	0.0949168	standard
7.66131	0.0559099	standard
7.66275	0.0591509	standard
7.66605	0.066986	standard
7.66797	0.0820398	standard
7.67042	0.0641459	standard
7.67361	0.0620846	standard
7.67519	0.0585961	standard
7.78464	0.179643	standard
7.78938	0.167836	standard
3.59014	1.0	standard
6.54947	0.0794663	standard
6.55614	0.123842	standard
6.56226	0.093082	standard
6.63617	0.116843	standard
6.63723	0.117694	standard
6.64311	0.100612	standard
6.64417	0.099652	standard
7.66284	0.0554356	standard
7.66407	0.0591426	standard
7.66651	0.0660991	standard
7.66801	0.0802227	standard
7.66844	0.0798936	standard
7.66983	0.0658557	standard
7.67241	0.0607656	standard
7.67363	0.0573946	standard
7.78513	0.177033	standard
7.78879	0.170423	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

1-Methyl-2-pyridone

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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