4-Methyl-2-oxovaleric-acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01492
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
	pKa	2.82
	Note 1	None

Sample description:

Compound	Type	Concentration
4-Methyl-2-oxovaleric 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

	10	11	12	18	13	14	15	16	17
10	0.925	-12.5	-12.5	6.625	0	0	0	0	0
11	0	0.925	-12.5	6.625	0	0	0	0	0
12	0	0	0.925	6.625	0	0	0	0	0
18	0	0	0	2.085	6.625	6.625	6.625	7.031	7.15
13	0	0	0	0	0.925	-12.5	-12.5	0	0
14	0	0	0	0	0	0.925	-12.5	0	0
15	0	0	0	0	0	0	0.926	0	0
16	0	0	0	0	0	0	0	2.598	-12.4
17	0	0	0	0	0	0	0	0	2.6

Spectra

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

PPM	Amplitude	Peak Type
0.918901	0.999094	standard
0.932117	1.00021	standard
2.03131	0.00195208	standard
2.0447	0.0110804	standard
2.05816	0.0350469	standard
2.07164	0.0671508	standard
2.08513	0.0824043	standard
2.09863	0.0668732	standard
2.11212	0.0357028	standard
2.1256	0.011484	standard
2.13897	0.00211025	standard
2.59228	0.339405	standard
2.60646	0.332113	standard
0.847523	0.704147	standard
0.99666	1.0	standard
1.46195	0.00946013	standard
1.59942	0.0189351	standard
1.74433	0.0321871	standard
1.78411	0.0307811	standard
1.93343	0.053897	standard
2.08524	0.0567762	standard
2.24845	0.051594	standard
2.39142	0.0486791	standard
2.42316	0.0495531	standard
2.53136	0.397836	standard
2.67634	0.153226	standard
0.870757	0.801709	standard
0.975914	1.0	standard
1.65179	0.00410512	standard
1.75351	0.013309	standard
1.85869	0.0285963	standard
1.87447	0.0285261	standard
1.9805	0.0515804	standard
2.08785	0.059338	standard
2.19742	0.0496353	standard
2.30285	0.0313012	standard
2.4064	0.0189351	standard
2.54877	0.370869	standard
2.65792	0.191782	standard
0.883877	0.858485	standard
0.964481	1.0	standard
1.75529	0.003029	standard
1.83469	0.0117603	standard
1.92069	0.0295341	standard
2.00503	0.051618	standard
2.0872	0.0625002	standard
2.16994	0.0522354	standard
2.25197	0.0303341	standard
2.33251	0.0128143	standard
2.41354	0.00574113	standard
2.55948	0.36196	standard
2.64573	0.23079	standard
0.888403	0.878111	standard
0.960477	1.00001	standard
1.79095	0.00278713	standard
1.86207	0.0115022	standard
1.93785	0.0294591	standard
2.01333	0.0529126	standard
2.08684	0.0640783	standard
2.16058	0.054763	standard
2.23416	0.030831	standard
2.30637	0.012027	standard
2.37873	0.00407513	standard
2.56339	0.358744	standard
2.64075	0.245393	standard
0.892073	0.893565	standard
0.957203	1.00001	standard
1.81952	0.00261912	standard
1.88424	0.011111	standard
1.95158	0.029876	standard
2.02017	0.0533596	standard
2.08661	0.0648462	standard
2.1531	0.0560361	standard
2.21957	0.031504	standard
2.28515	0.011605	standard
2.35066	0.00332912	standard
2.5666	0.357118	standard
2.63656	0.256487	standard
0.90883	0.972758	standard
0.9418	1.00005	standard
1.95109	0.00215	standard
1.9844	0.010729	standard
2.01797	0.0312375	standard
2.05163	0.0593529	standard
2.08537	0.0738714	standard
2.11911	0.06363	standard
2.15265	0.0347513	standard
2.18612	0.0117486	standard
2.21939	0.002165	standard
2.58219	0.347543	standard
2.6175	0.308824	standard
0.914427	0.994273	standard
0.936458	1.00022	standard
1.99557	0.0020645	standard
2.01784	0.01027	standard
2.04026	0.032753	standard
2.06271	0.0640087	standard
2.08519	0.079867	standard
2.10767	0.0652952	standard
2.13014	0.0355409	standard
2.15258	0.011987	standard
2.1748	0.00221225	standard
2.58771	0.344161	standard
2.6113	0.322681	standard
0.917218	0.997907	standard
0.933759	1.00012	standard
2.01784	0.001928	standard
2.03462	0.0107172	standard
2.05144	0.0341004	standard
2.06829	0.0660044	standard
2.08514	0.0812919	standard
2.10201	0.0671885	standard
2.11888	0.0353668	standard
2.13572	0.0114229	standard
2.15244	0.00213602	standard
2.59055	0.34126	standard
2.60827	0.32786	standard
0.918902	1.00058	standard
0.932113	1.00008	standard
2.03131	0.00195416	standard
2.04471	0.0110243	standard
2.05817	0.0351025	standard
2.07164	0.0671248	standard
2.08513	0.083213	standard
2.09863	0.0677216	standard
2.11212	0.0357368	standard
2.12561	0.0115909	standard
2.13897	0.00211625	standard
2.59228	0.340426	standard
2.60646	0.332612	standard
0.920006	0.999671	standard
0.931019	1.00046	standard
2.04022	0.00197056	standard
2.05141	0.0112566	standard
2.06263	0.0354736	standard
2.07388	0.067871	standard
2.08512	0.0843857	standard
2.09636	0.0685426	standard
2.1076	0.035552	standard
2.1188	0.0113953	standard
2.12996	0.0020968	standard
2.59342	0.339527	standard
2.60522	0.335717	standard
0.920805	0.998278	standard
0.930253	1.00003	standard
2.04666	0.00203229	standard
2.05622	0.0113164	standard
2.06583	0.0356874	standard
2.07548	0.068405	standard
2.08512	0.0845758	standard
2.09475	0.0682906	standard
2.10439	0.0359861	standard
2.11403	0.0113701	standard
2.12362	0.00208788	standard
2.59421	0.340266	standard
2.60433	0.337013	standard
0.921105	0.999857	standard
0.929925	1.00081	standard
2.04924	0.00204365	standard
2.05818	0.0115263	standard
2.06713	0.035986	standard
2.07613	0.0684014	standard
2.08514	0.0851313	standard
2.09412	0.0693628	standard
2.1031	0.0361794	standard
2.11205	0.0114561	standard
2.12104	0.00204212	standard
2.59456	0.341359	standard
2.60403	0.338612	standard
0.921381	0.997317	standard
0.929673	1.00003	standard
2.05141	0.0020409	standard
2.05986	0.0114367	standard
2.06825	0.0362121	standard
2.07667	0.0691304	standard
2.08512	0.0855807	standard
2.09354	0.0692662	standard
2.10197	0.0361407	standard
2.11038	0.0115461	standard
2.11877	0.0020479	standard
2.59486	0.341228	standard
2.60373	0.338809	standard
0.921856	1.00051	standard
0.929202	0.999067	standard
2.05517	0.00206108	standard
2.06263	0.0115571	standard
2.07012	0.036488	standard
2.07761	0.0700532	standard
2.0851	0.0867969	standard
2.0926	0.0701598	standard
2.1001	0.0362897	standard
2.10761	0.0113865	standard
2.115	0.00206208	standard
2.59535	0.342628	standard
2.60323	0.339945	standard
0.922053	1.00049	standard
0.929003	0.997644	standard
2.05676	0.00205904	standard
2.06382	0.0113564	standard
2.0709	0.0360325	standard
2.078	0.0704935	standard
2.0851	0.0864302	standard
2.09221	0.0699978	standard
2.09931	0.0365096	standard
2.1064	0.0114788	standard
2.11342	0.00206604	standard
2.59555	0.343388	standard
2.60299	0.335966	standard
0.922233	1.00004	standard
0.928813	0.999126	standard
2.05815	0.00206302	standard
2.06489	0.0115624	standard
2.07162	0.0367091	standard
2.07836	0.0702135	standard
2.0851	0.086478	standard
2.09185	0.0704135	standard
2.0986	0.0364544	standard
2.10534	0.0115042	standard
2.11203	0.00206828	standard
2.59575	0.343837	standard
2.60284	0.341022	standard
0.922534	1.0001	standard
0.928505	0.998481	standard
2.06062	0.00208423	standard
2.06674	0.0116291	standard
2.07284	0.0366486	standard
2.07898	0.0706844	standard
2.0851	0.0882227	standard
2.09124	0.0710095	standard
2.09737	0.0366801	standard
2.10347	0.0117432	standard
2.10955	0.00209111	standard
2.59605	0.346417	standard
2.60249	0.337289	standard
0.922953	1.0012	standard
0.928106	1.00101	standard
2.06439	0.00213216	standard
2.06954	0.0118929	standard
2.07474	0.0379318	standard
2.07991	0.0728095	standard
2.08512	0.0900296	standard
2.09029	0.073105	standard
2.09548	0.037663	standard
2.10068	0.0119725	standard
2.10579	0.00213836	standard
2.59649	0.347067	standard
2.60199	0.338392	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

4-Methyl-2-oxovaleric-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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