5-Ethyl-1,3,4-thiadiazol-2-amine

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.01952
	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	None

Sample description:

Compound	Type	Concentration
5-Ethyl-1,3,4-thiadiazol-2-amine	Solute	75uM
DSS	Reference	15uM
bis-Tris-d19	Buffer	11mM
NaCl	.	150mM
NaN3	.	0.04%.
Na Formate	.	200uM

Show/Hide Spin System Matrix

Spin System Matrix

	9	10	11	12	13
9	1.274	-14.0	-14.0	8.181	8.181
10	0	1.274	-14.0	8.181	8.181
11	0	0	1.274	8.181	8.181
12	0	0	0	2.89	-14.0
13	0	0	0	0	2.89

Spectra

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

PPM	Amplitude	Peak Type
1.26014	0.508612	standard
1.27376	1.00006	standard
1.28737	0.508528	standard
2.87001	0.173975	standard
2.88364	0.501347	standard
2.89727	0.505589	standard
2.9109	0.173587	standard
1.06208	0.372012	standard
1.2664	1.0	standard
1.46116	0.645305	standard
2.59654	0.226362	standard
2.61692	0.223425	standard
2.79712	0.526165	standard
3.00291	0.422044	standard
3.19702	0.108931	standard
3.22761	0.102953	standard
1.13344	0.40532	standard
1.26877	1.0	standard
1.40319	0.580837	standard
2.69565	0.205728	standard
2.82781	0.502973	standard
2.96402	0.436742	standard
3.10041	0.124259	standard
1.16893	0.432161	standard
1.27072	1.00001	standard
1.37235	0.562297	standard
2.74244	0.198839	standard
2.8432	0.505138	standard
2.9451	0.450572	standard
3.04784	0.136643	standard
1.18075	0.440432	standard
1.27134	1.0	standard
1.3618	0.555218	standard
2.75824	0.196042	standard
2.84826	0.505659	standard
2.9389	0.453241	standard
3.03001	0.141049	standard
1.19024	0.444824	standard
1.2718	1.00001	standard
1.35331	0.550496	standard
2.77108	0.193696	standard
2.85229	0.50719	standard
2.93383	0.461033	standard
3.01579	0.144158	standard
1.23241	0.482943	standard
1.2733	1.00009	standard
1.31415	0.528447	standard
2.82986	0.185173	standard
2.8707	0.506626	standard
2.91155	0.48797	standard
2.95243	0.159855	standard
1.24634	0.503733	standard
1.27359	1.00021	standard
1.30083	0.511994	standard
2.84989	0.177108	standard
2.87709	0.493699	standard
2.90434	0.503111	standard
2.93156	0.168943	standard
1.25322	0.504488	standard
1.27369	1.00038	standard
1.29411	0.511681	standard
2.85995	0.173269	standard
2.88035	0.499995	standard
2.90078	0.504084	standard
2.92121	0.173291	standard
1.25739	0.507953	standard
1.27374	1.0	standard
1.29008	0.506066	standard
2.86594	0.17312	standard
2.8823	0.499126	standard
2.89866	0.504019	standard
2.91502	0.173176	standard
1.26014	0.508633	standard
1.27376	1.00006	standard
1.2874	0.508578	standard
2.87001	0.173983	standard
2.88364	0.501334	standard
2.89727	0.505614	standard
2.9109	0.173595	standard
1.26207	0.509755	standard
1.27379	1.00117	standard
1.28544	0.5092	standard
2.87288	0.173804	standard
2.88458	0.50282	standard
2.89628	0.502821	standard
2.90798	0.173805	standard
1.26286	0.509888	standard
1.27379	1.00134	standard
1.28465	0.507921	standard
2.87407	0.173868	standard
2.88496	0.503751	standard
2.89587	0.501135	standard
2.90679	0.173791	standard
1.26356	0.510031	standard
1.27379	1.00152	standard
1.28398	0.510172	standard
2.87506	0.173847	standard
2.88531	0.503095	standard
2.89552	0.501708	standard
2.9058	0.173779	standard
1.2647	0.510326	standard
1.27379	1.00191	standard
1.28289	0.510326	standard
2.87675	0.173931	standard
2.88585	0.504097	standard
2.89496	0.504454	standard
2.90401	0.17402	standard
1.26519	0.510502	standard
1.27379	1.00212	standard
1.28239	0.510502	standard
2.87749	0.174394	standard
2.88608	0.504206	standard
2.89471	0.504197	standard
2.90332	0.173991	standard
1.26561	0.511531	standard
1.27379	1.00234	standard
1.28195	0.510503	standard
2.87814	0.174032	standard
2.88632	0.505461	standard
2.89448	0.503924	standard
2.90267	0.174409	standard
1.2675	0.513217	standard
1.27379	1.00387	standard
1.28009	0.513217	standard
2.88096	0.175055	standard
2.88724	0.505229	standard
2.89355	0.507114	standard
2.8998	0.17514	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

5-Ethyl-1,3,4-thiadiazol-2-amine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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