Hypotaurine

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.02063
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)
	pKa	-0.36StrongestAcidic(HMDB00965)
	pKa	9.64StrongestBasic(HMDB00965)
	Note 1	7,8?9,10

Sample description:

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

Show/Hide Spin System Matrix

Spin System Matrix

	7	8	9	10
7	3.342	-12.413	6.962	6.713
8	0	3.343	6.952	6.772
9	0	0	2.633	-12.414
10	0	0	0	2.634

Spectra

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

PPM	Amplitude	Peak Type
2.61967	0.504634	standard
2.63334	0.999282	standard
2.64706	0.527175	standard
3.32865	0.525655	standard
3.34235	1.00013	standard
3.35599	0.504598	standard
2.42812	0.290208	standard
2.46696	0.330202	standard
2.62865	1.0	standard
2.78248	0.89464	standard
3.19319	0.894701	standard
3.34705	0.999372	standard
3.50881	0.330343	standard
3.54751	0.290477	standard
2.51681	0.378096	standard
2.62844	0.999628	standard
2.73717	0.761205	standard
3.23849	0.761236	standard
3.34725	1.0	standard
3.45901	0.378751	standard
2.54406	0.411649	standard
2.62927	0.999482	standard
2.71332	0.681376	standard
3.26244	0.681463	standard
3.34641	1.0	standard
3.4316	0.411689	standard
2.55414	0.422069	standard
2.62989	1.0	standard
2.70501	0.656578	standard
3.27065	0.656605	standard
3.34577	0.999935	standard
3.42153	0.422098	standard
2.56227	0.430144	standard
2.63046	1.00001	standard
2.6983	0.638204	standard
3.27741	0.636775	standard
3.34525	0.999642	standard
3.41339	0.430203	standard
2.59853	0.468726	standard
2.63268	1.00001	standard
2.66683	0.566854	standard
3.30889	0.565369	standard
3.34301	0.99573	standard
3.37718	0.469985	standard
2.61031	0.483331	standard
2.63313	0.997876	standard
2.65593	0.54744	standard
3.31973	0.547304	standard
3.34257	1.0	standard
3.36535	0.483386	standard
2.6162	0.490527	standard
2.6333	1.00002	standard
2.65043	0.538988	standard
3.32533	0.538978	standard
3.34242	1.00013	standard
3.35951	0.491968	standard
2.61967	0.504639	standard
2.63334	0.999367	standard
2.64701	0.525958	standard
3.32865	0.525642	standard
3.34235	1.00013	standard
3.35599	0.504591	standard
2.622	0.506385	standard
2.63339	0.999837	standard
2.64478	0.522131	standard
3.33088	0.521748	standard
3.3423	1.00019	standard
3.35367	0.506274	standard
2.62363	0.5146	standard
2.63344	1.00104	standard
2.6432	0.513368	standard
3.33252	0.514464	standard
3.3423	0.998505	standard
3.35203	0.514649	standard
2.62432	0.514833	standard
2.63344	1.00119	standard
2.64255	0.514963	standard
3.33311	0.514266	standard
3.34227	0.998995	standard
3.35139	0.512649	standard
2.62492	0.514988	standard
2.63344	1.00135	standard
2.64196	0.515127	standard
3.3337	0.514349	standard
3.34227	0.998872	standard
3.35079	0.512501	standard
2.62581	0.514654	standard
2.63344	1.00111	standard
2.64107	0.514812	standard
3.33465	0.515215	standard
3.34225	1.00042	standard
3.34985	0.514274	standard
2.62626	0.516011	standard
2.63344	1.00138	standard
2.64067	0.514878	standard
3.33504	0.515301	standard
3.34225	1.00047	standard
3.34946	0.514253	standard
2.6266	0.51495	standard
2.63344	1.00152	standard
2.64027	0.515125	standard
3.33539	0.514165	standard
3.34225	1.00051	standard
3.34906	0.514428	standard
2.62725	0.516588	standard
2.63344	1.00129	standard
2.63968	0.515124	standard
3.33603	0.51565	standard
3.34225	1.00062	standard
3.34847	0.514249	standard
2.62819	0.512167	standard
2.63349	1.0	standard
2.63874	0.514683	standard
3.33692	0.512929	standard
3.34222	0.994099	standard
3.34748	0.511397	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Hypotaurine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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