3-Hydroxy-3-methylglutaric-acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00516
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)
	Note 1	None

Sample description:

Compound	Type	Concentration
3-Hydroxy-3-methylglutaric 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

	12	13	14	15	16	17	18
12	1.305	-12.5	-12.5	0	0	0	0
13	0	1.305	-12.5	0	0	0	0
14	0	0	1.305	0	0	0	0
15	0	0	0	2.399	-13.926	0	0
16	0	0	0	0	2.443	0	0
17	0	0	0	0	0	2.399	-13.926
18	0	0	0	0	0	0	2.443

Spectra

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

PPM	Amplitude	Peak Type
1.30509	1.0	standard
2.38126	0.156733	standard
2.40913	0.516302	standard
2.43313	0.516598	standard
2.461	0.157028	standard
1.30509	0.755985	standard
2.42113	1.0	standard
1.30509	0.766364	standard
2.42108	1.00001	standard
1.30509	0.794715	standard
2.42113	1.0	standard
1.30509	0.818662	standard
2.42108	1.00001	standard
1.30509	0.852866	standard
2.279	0.014089	standard
2.42113	1.0	standard
2.56331	0.0143203	standard
1.30509	1.0	standard
2.34519	0.0531238	standard
2.41504	0.703305	standard
2.42712	0.702822	standard
2.49697	0.053826	standard
1.30509	1.0	standard
2.366	0.0923571	standard
2.41243	0.598354	standard
2.42974	0.597637	standard
2.47617	0.09311	standard
1.30509	1.0	standard
2.37581	0.128869	standard
2.41062	0.549369	standard
2.43164	0.548627	standard
2.46645	0.128204	standard
1.30509	1.0	standard
2.38126	0.156273	standard
2.40913	0.517072	standard
2.43313	0.516504	standard
2.461	0.155874	standard
1.30509	1.0	standard
2.38473	0.179127	standard
2.40794	0.492043	standard
2.43432	0.492396	standard
2.45753	0.179355	standard
1.30509	1.0	standard
2.38711	0.197223	standard
2.40705	0.47341	standard
2.43522	0.473757	standard
2.45505	0.197321	standard
1.30509	1.0	standard
2.3881	0.204981	standard
2.40665	0.465909	standard
2.43561	0.465789	standard
2.45416	0.205472	standard
1.30509	1.0	standard
2.3889	0.211729	standard
2.40625	0.458511	standard
2.43591	0.458638	standard
2.45337	0.212075	standard
1.30509	1.0	standard
2.39019	0.223846	standard
2.40566	0.446241	standard
2.4366	0.445774	standard
2.45208	0.223469	standard
1.30509	1.0	standard
2.39068	0.228033	standard
2.40536	0.441063	standard
2.4369	0.440903	standard
2.45148	0.229596	standard
1.30509	1.0	standard
2.39118	0.232551	standard
2.40516	0.435834	standard
2.4371	0.435827	standard
2.45099	0.233688	standard
1.30509	1.0	standard
2.39207	0.241833	standard
2.40467	0.428007	standard
2.4376	0.427228	standard
2.45019	0.242309	standard
1.30509	1.0	standard
2.39326	0.256049	standard
2.40397	0.413818	standard
2.43829	0.41407	standard
2.449	0.25503	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

3-Hydroxy-3-methylglutaric-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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