2-Amino-5-ethyl-1,3,4-thiadiazole

Simulation outputs:

	Parameter	Value
	Field strength	400.13(MHz)
	RMSD of the fit	0.02072
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C4H7N3S/c1-2-3-6-7-4(5)8-3/h2H2,1H3,(H2,5,7)
	Note 1	Oscar Li

Sample description:

Compound	Type	Concentration
1,3,4-THIADIAZOLE, 2-AMINO-5-ETHYL-	Solute	Saturated1
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	9	10	11	12	13
9	1.275	0.0	0.0	7.903	7.903
10	0	1.275	0.0	7.903	7.903
11	0	0	1.275	7.903	7.903
12	0	0	0	2.886	0.0
13	0	0	0	0	2.886

Spectra

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

PPM	Amplitude	Peak Type
1.25539	0.508831	standard
1.27512	1.00002	standard
1.29483	0.515509	standard
2.85688	0.175586	standard
2.87665	0.499362	standard
2.89639	0.505279	standard
2.9161	0.176123	standard
1.07112	0.380409	standard
1.26703	1.0	standard
1.45692	0.641616	standard
2.6076	0.229206	standard
2.79689	0.522248	standard
2.99505	0.424062	standard
3.18477	0.1134	standard
1.13966	0.416712	standard
1.27032	1.0	standard
1.40053	0.58578	standard
2.69809	0.210303	standard
2.82644	0.507825	standard
2.95765	0.441004	standard
3.08986	0.130455	standard
1.17398	0.439561	standard
1.2723	1.00001	standard
1.37053	0.563304	standard
2.74328	0.201827	standard
2.84096	0.509989	standard
2.93925	0.455126	standard
3.03826	0.141593	standard
1.18541	0.448088	standard
1.2729	1.00001	standard
1.36033	0.55766	standard
2.75864	0.199121	standard
2.84572	0.510898	standard
2.93314	0.460437	standard
3.0211	0.145535	standard
1.19455	0.455365	standard
1.27333	1.0	standard
1.35209	0.553271	standard
2.77102	0.196629	standard
2.84957	0.511437	standard
2.9283	0.466943	standard
3.00737	0.148711	standard
1.23529	0.489574	standard
1.27474	1.0	standard
1.3142	0.531227	standard
2.82784	0.187165	standard
2.86733	0.503644	standard
2.90674	0.492639	standard
2.94621	0.162791	standard
1.2487	0.505615	standard
1.27502	1.00001	standard
1.30132	0.51355	standard
2.84718	0.179095	standard
2.87346	0.49857	standard
2.89981	0.504111	standard
2.92609	0.17082	standard
1.25539	0.509447	standard
1.27512	1.00002	standard
1.29483	0.515726	standard
2.85688	0.175669	standard
2.87661	0.497208	standard
2.89639	0.506227	standard
2.91614	0.175779	standard
1.25935	0.511533	standard
1.27513	1.0	standard
1.29093	0.511436	standard
2.86273	0.175562	standard
2.87851	0.500939	standard
2.89436	0.506094	standard
2.9101	0.175695	standard
1.26205	0.512708	standard
1.27518	1.00071	standard
1.28831	0.512708	standard
2.86669	0.175695	standard
2.87982	0.50276	standard
2.89297	0.503935	standard
2.90614	0.175673	standard
1.26393	0.511498	standard
1.27518	1.00097	standard
1.28646	0.512875	standard
2.86947	0.175422	standard
2.88075	0.502682	standard
2.89201	0.50258	standard
2.90331	0.175883	standard
1.26465	0.512388	standard
1.27518	1.00111	standard
1.28574	0.511602	standard
2.87061	0.175859	standard
2.88109	0.50452	standard
2.89165	0.503953	standard
2.90212	0.175891	standard
1.26532	0.511714	standard
1.27518	1.00126	standard
1.28507	0.512418	standard
2.8716	0.175894	standard
2.88142	0.50462	standard
2.8913	0.50462	standard
2.90113	0.175894	standard
1.26643	0.513311	standard
1.27518	1.00158	standard
1.28398	0.513106	standard
2.87318	0.175936	standard
2.88199	0.503237	standard
2.89074	0.505281	standard
2.89955	0.175966	standard
1.26688	0.510919	standard
1.27523	1.0	standard
1.28353	0.511132	standard
2.87388	0.175298	standard
2.88218	0.502446	standard
2.89051	0.503136	standard
2.89885	0.175226	standard
1.2673	0.511488	standard
1.27523	1.0	standard
1.28309	0.511078	standard
2.87452	0.175649	standard
2.88238	0.502958	standard
2.8903	0.503266	standard
2.89821	0.17552	standard
1.26802	0.510589	standard
1.27523	1.0	standard
1.28239	0.510844	standard
2.87556	0.175106	standard
2.88276	0.503248	standard
2.88992	0.502861	standard
2.89712	0.175519	standard
1.26916	0.510359	standard
1.27523	1.0	standard
1.28128	0.511188	standard
2.8772	0.17542	standard
2.88331	0.502242	standard
2.88939	0.502633	standard
2.89543	0.175624	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

2-Amino-5-ethyl-1,3,4-thiadiazole

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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