4-Methyl-5-thiazoleethanol

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01213
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3
	Note 1	13,14?15,16

Sample description:

Compound	Type	Concentration
4-METHYL-5-THIAZOLEETHANOL	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	17	13	14	15	16
10	2.343	-14.9	-14.9	0	0	0	0	0
11	0	2.343	-14.9	0	0	0	0	0
12	0	0	2.343	0	0	0	0	0
17	0	0	0	8.749	0	0	0	0
13	0	0	0	0	3.013	-12.4	6.2	6.2
14	0	0	0	0	0	3.013	6.2	6.2
15	0	0	0	0	0	0	3.792	-12.4
16	0	0	0	0	0	0	0	3.792

Spectra

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

PPM	Amplitude	Peak Type
2.34327	1.0	standard
3.00071	0.178459	standard
3.01307	0.343847	standard
3.02544	0.179873	standard
3.77952	0.179758	standard
3.79189	0.34372	standard
3.80425	0.178547	standard
8.74932	0.332993	standard
2.34327	1.0	standard
2.85681	0.102325	standard
3.00618	0.270068	standard
3.15003	0.224883	standard
3.65496	0.224229	standard
3.79873	0.268687	standard
3.94815	0.0994821	standard
8.74932	0.332365	standard
2.34327	1.0	standard
2.90521	0.125711	standard
3.00762	0.301113	standard
3.10858	0.211026	standard
3.69642	0.21086	standard
3.79739	0.300027	standard
3.89985	0.124656	standard
8.74932	0.33257	standard
2.34327	1.0	standard
2.93273	0.139748	standard
3.00962	0.318403	standard
3.08632	0.204881	standard
3.71875	0.204606	standard
3.79539	0.317388	standard
3.87233	0.139215	standard
8.74932	0.332835	standard
2.34327	1.0	standard
2.94193	0.144538	standard
3.0103	0.323774	standard
3.07863	0.202616	standard
3.72643	0.20228	standard
3.79468	0.323289	standard
3.86313	0.144226	standard
8.74932	0.332774	standard
2.34327	1.0	standard
2.94924	0.148458	standard
3.01082	0.327614	standard
3.0724	0.200721	standard
3.73266	0.200543	standard
3.79419	0.326644	standard
3.85583	0.148132	standard
8.74932	0.333068	standard
2.34327	1.0	standard
2.98168	0.165531	standard
3.01258	0.340195	standard
3.0435	0.191019	standard
3.76151	0.190675	standard
3.79243	0.33956	standard
3.82328	0.165503	standard
8.74932	0.332961	standard
2.34327	1.0	standard
2.99235	0.173148	standard
3.01293	0.342958	standard
3.03355	0.184422	standard
3.77146	0.18471	standard
3.79208	0.342544	standard
3.81271	0.173073	standard
8.74932	0.33307	standard
2.34327	1.0	standard
2.99759	0.177762	standard
3.01303	0.343805	standard
3.02856	0.181212	standard
3.7765	0.181284	standard
3.79196	0.342848	standard
3.80747	0.177622	standard
8.74932	0.333032	standard
2.34327	1.0	standard
3.00071	0.178547	standard
3.01307	0.343753	standard
3.02544	0.179858	standard
3.77952	0.179843	standard
3.79189	0.343596	standard
3.80425	0.178532	standard
8.74932	0.333055	standard
2.34327	1.0	standard
3.00283	0.179434	standard
3.01312	0.344169	standard
3.02346	0.179007	standard
3.78155	0.179312	standard
3.79189	0.343173	standard
3.80218	0.179098	standard
8.74932	0.333101	standard
2.34327	1.0	standard
3.00432	0.179418	standard
3.01312	0.344123	standard
3.02203	0.179172	standard
3.78303	0.179403	standard
3.79184	0.34385	standard
3.80074	0.179159	standard
8.74932	0.33291	standard
2.34327	1.0	standard
3.00491	0.179406	standard
3.01315	0.344157	standard
3.02144	0.179275	standard
3.78362	0.179458	standard
3.79184	0.343775	standard
3.80015	0.179196	standard
8.74932	0.333135	standard
2.34327	1.0	standard
3.00541	0.179185	standard
3.01317	0.343837	standard
3.02094	0.179184	standard
3.78412	0.179344	standard
3.79184	0.343709	standard
3.79955	0.179345	standard
8.74932	0.332999	standard
2.34327	1.0	standard
3.0063	0.179301	standard
3.01317	0.344208	standard
3.02005	0.179301	standard
3.78496	0.179557	standard
3.79184	0.343968	standard
3.79871	0.179557	standard
8.74932	0.33307	standard
2.34327	1.0	standard
3.00669	0.179298	standard
3.01317	0.34404	standard
3.0197	0.179407	standard
3.78536	0.179571	standard
3.79184	0.343398	standard
3.79837	0.179128	standard
8.74932	0.333253	standard
2.34327	1.0	standard
3.00699	0.179178	standard
3.01317	0.34409	standard
3.01936	0.179178	standard
3.78565	0.17949	standard
3.79184	0.343607	standard
3.79802	0.179489	standard
8.74932	0.332602	standard
2.34327	1.0	standard
3.00758	0.17924	standard
3.01317	0.344484	standard
3.01881	0.179432	standard
3.7862	0.179031	standard
3.79184	0.343601	standard
3.79748	0.179045	standard
8.74932	0.333141	standard
2.34327	1.0	standard
3.00843	0.179582	standard
3.01317	0.344358	standard
3.01792	0.179582	standard
3.78709	0.179062	standard
3.79184	0.34335	standard
3.79658	0.179063	standard
8.74932	0.332806	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

4-Methyl-5-thiazoleethanol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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