Methyl-oxobutanoic-acid

Simulation outputs:

	Parameter	Value
	Field strength	400.13(MHz)
	RMSD of the fit	0.01713
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)
	pKa	3.37StrongestAcidic(HMDB00019)
	pKa	-9.7StrongestBasic(HMDB00019)
	Note 1	None

Sample description:

Compound	Type	Concentration
3-Methyl-2-oxobutanoic acid	Solute	100mM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	9	10	11	15	12	13	14
9	1.112	-12.5	-12.5	6.384	0	0	0
10	0	1.112	-12.5	6.384	0	0	0
11	0	0	1.112	6.384	0	0	0
15	0	0	0	3.009	7.607	7.607	7.607
12	0	0	0	0	1.112	-12.5	-12.5
13	0	0	0	0	0	1.112	-12.5
14	0	0	0	0	0	0	1.112

Spectra

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

PPM	Amplitude	Peak Type
1.10325	0.999113	standard
1.12069	1.00001	standard
2.95699	0.0076388	standard
2.9746	0.030045	standard
2.99186	0.0698719	standard
3.00919	0.0858095	standard
3.02669	0.0687166	standard
3.04389	0.0299254	standard
3.06152	0.0076348	standard
1.02378	0.807077	standard
1.19375	1.0	standard
2.5168	0.0128771	standard
2.67738	0.0385801	standard
2.84838	0.0637201	standard
3.02542	0.0677731	standard
3.1984	0.0471371	standard
3.36861	0.0187661	standard
3.55161	0.00506612	standard
1.05285	0.87641	standard
1.16791	1.0	standard
2.67282	0.0104651	standard
2.7842	0.0348301	standard
2.90184	0.0667131	standard
3.01699	0.0759041	standard
3.13388	0.054946	standard
3.2476	0.0224501	standard
3.36712	0.00571512	standard
1.06771	0.913624	standard
1.15442	1.0	standard
2.75425	0.00954913	standard
2.83925	0.0332061	standard
2.92736	0.067556	standard
3.01372	0.0795212	standard
3.1015	0.0590974	standard
3.187	0.0248221	standard
3.27587	0.00612312	standard
1.07266	0.926221	standard
1.14983	1.0	standard
2.78182	0.00925312	standard
2.85829	0.0321731	standard
2.93603	0.0672211	standard
3.01303	0.0794283	standard
3.09072	0.061776	standard
3.16696	0.0252971	standard
3.24582	0.00626213	standard
1.07663	0.935788	standard
1.14615	1.00001	standard
2.80404	0.00904325	standard
2.87327	0.0319282	standard
2.943	0.0669075	standard
3.0119	0.080084	standard
3.08228	0.0630111	standard
3.1507	0.0258881	standard
3.22171	0.00637813	standard
1.09442	0.98708	standard
1.12928	1.00004	standard
2.90536	0.007939	standard
2.94074	0.0294771	standard
2.97506	0.0674074	standard
3.01008	0.0845571	standard
3.0449	0.0688492	standard
3.07941	0.029788	standard
3.11453	0.00762304	standard
1.10033	0.995115	standard
1.12355	1.00002	standard
2.93969	0.00760808	standard
2.96318	0.029744	standard
2.98618	0.0692249	standard
3.00943	0.0856853	standard
3.0327	0.0690213	standard
3.05563	0.030079	standard
3.07922	0.00762308	standard
1.10326	1.00001	standard
1.12069	0.999691	standard
2.957	0.00764168	standard
2.97458	0.0301541	standard
2.99185	0.0698711	standard
3.00921	0.086239	standard
3.02669	0.0694716	standard
3.04388	0.0299438	standard
3.06152	0.00763968	standard
1.105	1.00009	standard
1.11894	0.999551	standard
2.96728	0.0076036	standard
2.98149	0.0298039	standard
2.99524	0.069183	standard
3.00914	0.0862541	standard
3.02314	0.0695969	standard
3.03691	0.029992	standard
3.05103	0.00763178	standard
1.10618	0.993899	standard
1.11781	1.00005	standard
2.9743	0.00759714	standard
2.98607	0.0294228	standard
2.99749	0.0692736	standard
3.00912	0.0853106	standard
3.02075	0.0692364	standard
3.03225	0.0301038	standard
3.04401	0.00758608	standard
1.10699	1.00008	standard
1.11696	0.997296	standard
2.97925	0.00762104	standard
2.98932	0.0297106	standard
2.99916	0.0695167	standard
3.00912	0.08575	standard
3.01907	0.0692017	standard
3.02886	0.0297133	standard
3.03897	0.00761104	standard
1.10733	0.999612	standard
1.11663	1.0	standard
2.98122	0.00763022	standard
2.99063	0.0298016	standard
2.99977	0.0695699	standard
3.00908	0.086188	standard
3.01837	0.0693635	standard
3.02753	0.0298323	standard
3.03699	0.00761029	standard
1.10763	1.00019	standard
1.11634	0.998104	standard
2.9829	0.00760761	standard
2.99179	0.0295754	standard
3.00036	0.0691425	standard
3.00908	0.0860105	standard
3.01778	0.0690878	standard
3.0264	0.0297688	standard
3.03521	0.00762252	standard
1.10814	1.00046	standard
1.11588	1.0	standard
2.98577	0.00762788	standard
2.99363	0.0303012	standard
3.0013	0.0694906	standard
3.00906	0.0864263	standard
3.01684	0.070004	standard
3.02445	0.0300861	standard
3.03234	0.00762588	standard
1.10832	1.0002	standard
1.11567	0.992118	standard
2.98706	0.00760858	standard
2.99445	0.0298379	standard
3.0017	0.0688255	standard
3.00906	0.0862032	standard
3.01638	0.0694732	standard
3.02366	0.0294888	standard
3.03106	0.00758958	standard
1.10851	1.00004	standard
1.11548	0.989833	standard
2.98815	0.00760044	standard
2.99517	0.0298201	standard
3.00208	0.0691355	standard
3.00905	0.0855937	standard
3.01604	0.068974	standard
3.02291	0.0295569	standard
3.02997	0.00759356	standard
1.10882	0.990422	standard
1.11517	1.00049	standard
2.99002	0.00757808	standard
2.99649	0.0294313	standard
3.00268	0.0694201	standard
3.00906	0.0861675	standard
3.01539	0.06895	standard
3.02164	0.0300033	standard
3.02809	0.0075602	standard
1.10934	1.00143	standard
1.11469	0.996344	standard
2.99299	0.00767054	standard
2.99835	0.0301882	standard
3.00367	0.0697845	standard
3.00904	0.0868518	standard
3.01441	0.0695406	standard
3.01969	0.0302099	standard
3.02513	0.00763438	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Methyl-oxobutanoic-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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