3-Hydroxy-2-methyl-4H-pyran-4-one

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.01999
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3
	Note 1	13?14

Sample description:

Compound	Type	Concentration
3-Hydroxy-2-methyl-4H-pyran-4-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
10	2.379	-14.0	-14.0	0	0
11	0	2.379	-14.0	0	0
12	0	0	2.379	0	0
13	0	0	0	6.505	5.764
14	0	0	0	0	7.996

Spectra

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

PPM	Amplitude	Peak Type
2.37937	1.0	standard
6.49988	0.171508	standard
6.50948	0.17138	standard
7.99095	0.171516	standard
8.00055	0.171365	standard
2.37937	1.0	standard
6.4294	0.156051	standard
6.57317	0.18561	standard
7.92727	0.187168	standard
8.07113	0.155914	standard
2.37937	1.0	standard
6.45523	0.16112	standard
6.55118	0.180655	standard
7.94935	0.180564	standard
8.0452	0.161126	standard
2.37937	1.0	standard
6.4679	0.164392	standard
6.53978	0.178709	standard
7.96064	0.178709	standard
8.03253	0.164387	standard
2.37937	1.0	standard
6.47206	0.165174	standard
6.53602	0.177907	standard
7.96441	0.177904	standard
8.02837	0.165172	standard
2.37937	1.0	standard
6.47542	0.165632	standard
6.53295	0.177272	standard
7.96748	0.177254	standard
8.02511	0.165615	standard
2.37937	1.0	standard
6.49018	0.17156	standard
6.51899	0.171531	standard
7.98144	0.171529	standard
8.01026	0.171572	standard
2.37937	1.0	standard
6.49503	0.171482	standard
6.51424	0.169964	standard
7.98619	0.171449	standard
8.0054	0.170455	standard
2.37937	1.0	standard
6.4975	0.171281	standard
6.51186	0.171431	standard
7.98857	0.171411	standard
8.00293	0.171295	standard
2.37937	1.0	standard
6.49899	0.171268	standard
6.51047	0.170656	standard
7.98996	0.1714	standard
8.00154	0.171419	standard
2.37937	1.0	standard
6.49988	0.171526	standard
6.50948	0.170127	standard
7.99095	0.171535	standard
8.00055	0.171603	standard
2.37937	1.0	standard
6.50057	0.171443	standard
6.50879	0.171332	standard
7.99164	0.171512	standard
7.99986	0.170971	standard
2.37937	1.0	standard
6.50087	0.171475	standard
6.50859	0.171422	standard
7.99194	0.171476	standard
7.99956	0.17123	standard
2.37937	1.0	standard
6.50117	0.171541	standard
6.5083	0.171374	standard
7.99214	0.170278	standard
7.99936	0.171206	standard
2.37937	1.0	standard
6.50156	0.171625	standard
6.5079	0.171624	standard
7.99253	0.171477	standard
7.99897	0.171475	standard
2.37937	1.0	standard
6.50166	0.171559	standard
6.5077	0.171286	standard
7.99273	0.171547	standard
7.99877	0.171297	standard
2.37937	1.0	standard
6.50186	0.171505	standard
6.5076	0.170965	standard
7.99283	0.171538	standard
7.99857	0.170844	standard
2.37937	1.0	standard
6.50255	0.171688	standard
6.50691	0.171527	standard
7.99352	0.171399	standard
7.99798	0.171444	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

3-Hydroxy-2-methyl-4H-pyran-4-one

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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