Isethionic-acid

Simulation outputs:

	Parameter	Value
	Field strength	400.13(MHz)
	RMSD of the fit	0.01077
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)
	Note 1	8,9?10,11

Sample description:

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

Show/Hide Spin System Matrix

Spin System Matrix

	8	9	10	11
8	3.937	-12.4	6.641	6.641
9	0	3.937	6.641	6.641
10	0	0	3.143	-12.4
11	0	0	0	3.143

Spectra

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

PPM	Amplitude	Peak Type
3.12597	0.493471	standard
3.14254	1.0001	standard
3.15911	0.535479	standard
3.9206	0.535417	standard
3.93719	0.998848	standard
3.95374	0.493537	standard
2.94988	0.317693	standard
2.97883	0.345899	standard
3.13743	1.0	standard
3.28966	0.844057	standard
3.79005	0.844057	standard
3.94228	1.0	standard
4.10088	0.345899	standard
4.12983	0.317693	standard
3.02763	0.395482	standard
3.13743	1.0	standard
3.24463	0.718609	standard
3.83507	0.718608	standard
3.94228	0.999994	standard
4.05206	0.394638	standard
3.05626	0.423703	standard
3.13889	1.00001	standard
3.22088	0.649784	standard
3.85888	0.651171	standard
3.94086	0.999089	standard
4.02355	0.423656	standard
3.06612	0.432658	standard
3.13954	1.0	standard
3.21268	0.629602	standard
3.86702	0.629599	standard
3.94017	0.999973	standard
4.01369	0.432589	standard
3.07397	0.43975	standard
3.14009	1.00001	standard
3.20604	0.615984	standard
3.87367	0.615966	standard
3.93965	0.999047	standard
4.00579	0.440841	standard
3.10889	0.475804	standard
3.14202	1.0	standard
3.17516	0.560066	standard
3.90455	0.560066	standard
3.93769	1.0	standard
3.97082	0.475804	standard
3.12032	0.488576	standard
3.14239	1.00005	standard
3.16451	0.542798	standard
3.9152	0.542792	standard
3.93732	1.0	standard
3.95943	0.487153	standard
3.12597	0.493474	standard
3.14254	1.0001	standard
3.15911	0.535493	standard
3.9206	0.535424	standard
3.93719	0.998786	standard
3.95379	0.494689	standard
3.12934	0.505591	standard
3.14261	1.0	standard
3.15589	0.52185	standard
3.92387	0.520424	standard
3.93712	0.99844	standard
3.95037	0.505684	standard
3.13156	0.514525	standard
3.14264	1.00023	standard
3.15371	0.513234	standard
3.92605	0.514635	standard
3.93709	0.999204	standard
3.94814	0.514637	standard
3.13315	0.514064	standard
3.14266	1.00093	standard
3.15217	0.514063	standard
3.92763	0.51454	standard
3.93705	1.00115	standard
3.94656	0.514093	standard
3.13384	0.514441	standard
3.14266	1.00132	standard
3.15148	0.514441	standard
3.92823	0.514441	standard
3.93705	1.00132	standard
3.94586	0.514441	standard
3.13434	0.514289	standard
3.14266	1.00138	standard
3.15098	0.514288	standard
3.92877	0.51534	standard
3.93705	1.0015	standard
3.94537	0.514305	standard
3.13533	0.514825	standard
3.14266	1.00189	standard
3.15004	0.515528	standard
3.92971	0.514825	standard
3.93705	1.00189	standard
3.94443	0.515529	standard
3.13573	0.51498	standard
3.14266	1.0021	standard
3.14965	0.515781	standard
3.93006	0.515761	standard
3.93705	1.00195	standard
3.94403	0.515762	standard
3.13607	0.516329	standard
3.14266	1.00232	standard
3.1493	0.514776	standard
3.93041	0.514756	standard
3.93705	1.00216	standard
3.94368	0.514757	standard
3.13667	0.513503	standard
3.14271	1.0	standard
3.14871	0.512367	standard
3.931	0.511998	standard
3.93705	0.996852	standard
3.94309	0.511998	standard
3.13761	0.511535	standard
3.14271	1.0	standard
3.14781	0.511535	standard
3.93194	0.513632	standard
3.93705	0.995807	standard
3.94215	0.513632	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Isethionic-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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