R-Citramalic-acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00468
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1
	Note 1	None

Sample description:

Compound	Type	Concentration
R-(-)-Citramalic 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

	11	12	13	14	15
11	1.314	-12.5	-12.5	0	0
12	0	1.314	-12.5	0	0
13	0	0	1.314	0	0
14	0	0	0	2.42	-15.695
15	0	0	0	0	2.721

Spectra

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

PPM	Amplitude	Peak Type
1.31391	1.0	standard
2.40298	0.14967	standard
2.43442	0.184549	standard
2.7056	0.184574	standard
2.73704	0.149715	standard
1.31391	1.0	standard
2.12665	0.036176	standard
2.51925	0.316004	standard
2.62076	0.314696	standard
3.01337	0.035926	standard
1.31391	1.0	standard
2.23984	0.0591281	standard
2.5015	0.280347	standard
2.63862	0.280395	standard
2.90018	0.0589571	standard
1.31391	1.0	standard
2.2923	0.077126	standard
2.48848	0.259641	standard
2.65154	0.259619	standard
2.84772	0.0770941	standard
1.31391	1.0	standard
2.30896	0.083173	standard
2.48332	0.251809	standard
2.6568	0.250853	standard
2.83116	0.084564	standard
1.31391	1.0	standard
2.32185	0.0898571	standard
2.47876	0.244942	standard
2.66126	0.244926	standard
2.81827	0.090865	standard
1.31391	1.0	standard
2.37531	0.125711	standard
2.45376	0.209573	standard
2.68636	0.209589	standard
2.76481	0.125404	standard
1.31391	1.0	standard
2.39108	0.138877	standard
2.44345	0.195222	standard
2.69657	0.195679	standard
2.74894	0.138913	standard
1.31391	1.0	standard
2.39862	0.145313	standard
2.43789	0.188802	standard
2.70223	0.188076	standard
2.7414	0.145897	standard
1.31391	1.0	standard
2.40298	0.149489	standard
2.43442	0.184481	standard
2.7056	0.183897	standard
2.73704	0.149713	standard
1.31391	1.0	standard
2.40586	0.152751	standard
2.43204	0.181628	standard
2.70798	0.181319	standard
2.73416	0.152945	standard
1.31391	1.0	standard
2.40794	0.154652	standard
2.43035	0.179509	standard
2.70976	0.178803	standard
2.73218	0.154906	standard
1.31391	1.0	standard
2.40873	0.154734	standard
2.42966	0.178839	standard
2.71046	0.177846	standard
2.73139	0.155814	standard
1.31391	1.0	standard
2.40943	0.156541	standard
2.42907	0.178139	standard
2.71105	0.178135	standard
2.73069	0.156544	standard
1.31391	1.0	standard
2.41052	0.1574	standard
2.42797	0.176071	standard
2.71204	0.176807	standard
2.7295	0.157658	standard
1.31391	1.0	standard
2.41101	0.158378	standard
2.42758	0.17593	standard
2.71244	0.176293	standard
2.729	0.158086	standard
1.31391	1.0	standard
2.41151	0.158196	standard
2.42718	0.175972	standard
2.71284	0.175575	standard
2.72861	0.158687	standard
1.31391	1.0	standard
2.4122	0.158761	standard
2.42649	0.174528	standard
2.71353	0.173019	standard
2.72781	0.160117	standard
1.31391	1.0	standard
2.41339	0.161351	standard
2.42549	0.173045	standard
2.71462	0.173528	standard
2.72672	0.161353	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

R-Citramalic-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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