Mesaconic-acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00772
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+
	Note 1	None

Sample description:

Compound	Type	Concentration
Mesaconic 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	13
10	1.922	-14.9	-14.9	1.365
11	0	1.922	-14.9	1.365
12	0	0	1.922	1.365
13	0	0	0	6.465

Spectra

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

PPM	Amplitude	Peak Type
1.92077	1.00126	standard
1.92347	1.00126	standard
6.46156	0.11232	standard
6.46409	0.261686	standard
6.46682	0.261315	standard
6.46934	0.112277	standard
1.90549	1.0	standard
1.93861	1.0	standard
6.41649	0.110684	standard
6.44899	0.261022	standard
6.48238	0.261046	standard
6.5148	0.110803	standard
1.91105	0.999961	standard
1.93312	1.0	standard
6.43277	0.110434	standard
6.45442	0.258887	standard
6.47669	0.260214	standard
6.49832	0.110585	standard
1.91382	0.998707	standard
1.93038	1.00001	standard
6.44087	0.110422	standard
6.45713	0.26021	standard
6.47383	0.255541	standard
6.49017	0.109797	standard
1.91473	0.999889	standard
1.92947	1.0	standard
6.44364	0.110699	standard
6.45808	0.26102	standard
6.47293	0.26106	standard
6.48736	0.110703	standard
1.91548	1.0	standard
1.92874	0.999932	standard
6.44584	0.110837	standard
6.45879	0.260838	standard
6.47219	0.260931	standard
6.48517	0.1107	standard
1.91883	0.99973	standard
1.92539	1.0	standard
6.45564	0.110439	standard
6.46216	0.260954	standard
6.46878	0.260938	standard
6.47526	0.110742	standard
1.91991	0.995701	standard
1.92434	1.00034	standard
6.45888	0.110694	standard
6.46322	0.261267	standard
6.46769	0.261267	standard
6.47203	0.110694	standard
1.92049	1.00119	standard
1.92376	1.00119	standard
6.46049	0.109631	standard
6.46381	0.261057	standard
6.4671	0.261078	standard
6.47042	0.109634	standard
1.92077	1.00126	standard
1.92347	1.00126	standard
6.46156	0.112018	standard
6.46409	0.259562	standard
6.46682	0.261476	standard
6.46934	0.112242	standard
1.92097	1.00136	standard
1.92318	1.00136	standard
6.46222	0.110416	standard
6.46439	0.258607	standard
6.46662	0.261713	standard
6.46867	0.113502	standard
1.92116	1.00127	standard
1.92309	0.998599	standard
6.46271	0.113358	standard
6.46448	0.261961	standard
6.46643	0.261195	standard
6.46831	0.110089	standard
1.92126	1.00154	standard
1.92299	1.00154	standard
6.4629	0.11183	standard
6.46458	0.261378	standard
6.46632	0.260949	standard
6.46813	0.108526	standard
1.92125	1.00112	standard
1.92299	1.00112	standard
6.46299	0.112185	standard
6.46458	0.26156	standard
6.46633	0.26156	standard
6.46792	0.112185	standard
1.92135	1.00113	standard
1.9229	1.00113	standard
6.46328	0.112463	standard
6.46467	0.260329	standard
6.46623	0.261543	standard
6.46763	0.112606	standard
1.92145	1.00168	standard
1.92279	1.00168	standard
6.46336	0.108239	standard
6.46478	0.260857	standard
6.46613	0.26088	standard
6.46755	0.108242	standard
1.92145	1.00131	standard
1.9228	1.00064	standard
6.46345	0.109508	standard
6.46477	0.257342	standard
6.46613	0.260794	standard
6.46745	0.109878	standard
1.92155	1.00168	standard
1.9227	1.00178	standard
6.46364	0.107549	standard
6.46487	0.258933	standard
6.46603	0.256907	standard
6.46727	0.107344	standard
1.92165	1.00197	standard
1.9226	1.00197	standard
6.46393	0.107113	standard
6.46497	0.258518	standard
6.46593	0.256411	standard
6.46698	0.106901	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Mesaconic-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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