Cysteamine

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00840
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2
	Note 1	5,6?7,8
	Note 2	too many spectral peaks- perhape SS formation

Sample description:

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

Show/Hide Spin System Matrix

Spin System Matrix

	5	6	7	8
5	3.39	-12.4	6.549	6.549
6	0	3.39	6.549	6.549
7	0	0	3.023	-12.4
8	0	0	0	3.023

Spectra

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

PPM	Amplitude	Peak Type
3.00947	0.480232	standard
3.02257	1.00012	standard
3.03568	0.552242	standard
3.37765	0.54947	standard
3.39073	0.997681	standard
3.4038	0.480332	standard
2.79875	0.139211	standard
2.87672	0.235062	standard
2.90794	0.236427	standard
3.02011	0.860751	standard
3.1436	1.0	standard
3.26967	0.999989	standard
3.39318	0.860179	standard
3.50549	0.236556	standard
3.53653	0.23524	standard
3.61449	0.139224	standard
2.88586	0.246832	standard
2.91892	0.305476	standard
2.98122	0.435669	standard
3.02021	1.0	standard
3.11495	0.972341	standard
3.29827	0.970425	standard
3.39306	0.999933	standard
3.43234	0.434903	standard
3.49434	0.305399	standard
3.52753	0.246599	standard
2.92638	0.306039	standard
2.94252	0.339182	standard
3.02031	1.0	standard
3.09472	0.865826	standard
3.31856	0.865808	standard
3.39296	0.998371	standard
3.47087	0.339536	standard
3.48685	0.306657	standard
2.94007	0.330109	standard
2.95052	0.353398	standard
3.02027	0.999954	standard
3.08755	0.826335	standard
3.32583	0.826422	standard
3.393	1.00001	standard
3.46286	0.353286	standard
3.4733	0.330038	standard
2.95682	0.365414	standard
3.02023	1.0	standard
3.08168	0.790611	standard
3.33159	0.790576	standard
3.39305	0.997046	standard
3.45641	0.36451	standard
2.98883	0.436837	standard
3.02143	1.00002	standard
3.05391	0.624372	standard
3.35936	0.624338	standard
3.39185	0.996888	standard
3.42448	0.434508	standard
3.00042	0.458588	standard
3.02218	1.00002	standard
3.0439	0.579469	standard
3.36937	0.579369	standard
3.39114	0.994578	standard
3.41291	0.461074	standard
3.00611	0.475329	standard
3.02243	1.00001	standard
3.0388	0.562078	standard
3.37458	0.562358	standard
3.39085	1.0001	standard
3.40722	0.472619	standard
3.00947	0.480233	standard
3.02257	1.00012	standard
3.03568	0.552223	standard
3.37765	0.549448	standard
3.39073	0.997679	standard
3.4038	0.480332	standard
3.01175	0.486941	standard
3.02265	1.00081	standard
3.03354	0.544716	standard
3.37978	0.541651	standard
3.39065	0.997633	standard
3.40157	0.484031	standard
3.01333	0.487402	standard
3.0227	1.0	standard
3.03201	0.539886	standard
3.38126	0.539648	standard
3.39063	0.994036	standard
3.39999	0.49017	standard
3.01398	0.491827	standard
3.0227	1.0	standard
3.03141	0.538002	standard
3.38186	0.537883	standard
3.3906	0.996331	standard
3.3993	0.491958	standard
3.01457	0.493445	standard
3.0227	0.999976	standard
3.03092	0.536197	standard
3.38245	0.53673	standard
3.39058	1.0	standard
3.3988	0.492911	standard
3.01547	0.502536	standard
3.02275	1.00188	standard
3.03003	0.531727	standard
3.3833	0.534739	standard
3.39058	0.996095	standard
3.39786	0.505367	standard
3.01586	0.502928	standard
3.02275	1.00209	standard
3.02963	0.521057	standard
3.38369	0.524332	standard
3.39058	0.995652	standard
3.39746	0.506082	standard
3.01621	0.506661	standard
3.02275	1.00231	standard
3.02928	0.524004	standard
3.38404	0.520569	standard
3.39055	0.998207	standard
3.39711	0.503018	standard
3.0168	0.50767	standard
3.02275	1.00278	standard
3.02869	0.523445	standard
3.38458	0.523445	standard
3.39053	1.00278	standard
3.39647	0.50767	standard
3.01774	0.516071	standard
3.02277	1.00088	standard
3.0278	0.513982	standard
3.38553	0.516295	standard
3.39053	0.999701	standard
3.39558	0.513764	standard

View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks

Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Cysteamine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

Help