2-(Methylthio)-5-(1H-pyrrol-1-yl)-1,3,4-thiadiazole

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.02685
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C7H7N3S2/c1-11-7-9-8-6(12-7)10-4-2-3-5-10/h2-5H,1H3
	Note 1	18,19?16,17

Sample description:

Compound	Type	Concentration
2-(Methylthio)-5-(1H-pyrrol-1-yl)-1,3,4-thiadiazole	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

	13	14	15	16	17	18	19
13	2.763	-14.0	-14.0	0	0	0	0
14	0	2.763	-14.0	0	0	0	0
15	0	0	2.763	0	0	0	0
16	0	0	0	6.47	7.0	2.398	2.398
17	0	0	0	0	6.47	2.398	2.398
18	0	0	0	0	0	7.347	1.5
19	0	0	0	0	0	0	7.347

Spectra

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

PPM	Amplitude	Peak Type
2.76342	1.0	standard
6.46583	0.224884	standard
6.46962	0.38285	standard
6.47336	0.226229	standard
7.34338	0.226139	standard
7.34712	0.382336	standard
7.35097	0.223776	standard
2.76342	1.0	standard
6.41209	0.204988	standard
6.46778	0.379299	standard
6.52442	0.247689	standard
7.29232	0.247676	standard
7.34896	0.379288	standard
7.40465	0.204972	standard
2.76342	1.0	standard
6.43141	0.212228	standard
6.46879	0.381205	standard
6.50661	0.239388	standard
7.31018	0.23945	standard
7.34795	0.381214	standard
7.38538	0.212055	standard
2.76342	1.0	standard
6.44096	0.217036	standard
6.46914	0.381916	standard
6.49751	0.235397	standard
7.31922	0.235352	standard
7.3476	0.381658	standard
7.37578	0.216991	standard
2.76342	1.0	standard
6.44415	0.217966	standard
6.46923	0.382054	standard
6.49438	0.233155	standard
7.32236	0.233118	standard
7.34751	0.381843	standard
7.37258	0.217929	standard
2.76342	1.0	standard
6.44675	0.219816	standard
6.46932	0.382323	standard
6.49192	0.231396	standard
7.32481	0.231237	standard
7.34745	0.381907	standard
7.37004	0.219614	standard
2.76342	1.0	standard
6.45819	0.225335	standard
6.46952	0.382514	standard
6.48085	0.225336	standard
7.33589	0.225336	standard
7.34722	0.382515	standard
7.35855	0.225335	standard
2.76342	1.0	standard
6.46204	0.225601	standard
6.46957	0.382726	standard
6.4771	0.225594	standard
7.33964	0.22555	standard
7.34717	0.382468	standard
7.35476	0.224928	standard
2.76342	1.0	standard
6.4639	0.22541	standard
6.46957	0.382551	standard
6.47523	0.22541	standard
7.34151	0.225409	standard
7.34717	0.382551	standard
7.35284	0.225409	standard
2.76342	1.0	standard
6.46508	0.225214	standard
6.46962	0.383052	standard
6.4741	0.226307	standard
7.34263	0.225217	standard
7.34717	0.382272	standard
7.35171	0.225217	standard
2.76342	1.0	standard
6.46583	0.224804	standard
6.46962	0.382436	standard
6.47336	0.226145	standard
7.34338	0.226118	standard
7.34712	0.382302	standard
7.35097	0.223757	standard
2.76342	1.0	standard
6.46634	0.224216	standard
6.46962	0.382798	standard
6.47279	0.227018	standard
7.34395	0.227023	standard
7.34712	0.382827	standard
7.35041	0.224221	standard
2.76342	1.0	standard
6.46663	0.226267	standard
6.46962	0.3832	standard
6.47261	0.226264	standard
7.34413	0.226062	standard
7.34712	0.382054	standard
7.35022	0.223136	standard
2.76342	1.0	standard
6.46682	0.226278	standard
6.46962	0.38332	standard
6.47242	0.226192	standard
7.34432	0.225952	standard
7.34712	0.381959	standard
7.35004	0.222925	standard
2.76342	1.0	standard
6.46709	0.224873	standard
6.46962	0.38192	standard
6.47215	0.224872	standard
7.34465	0.226579	standard
7.34712	0.383097	standard
7.34965	0.225067	standard
2.76342	1.0	standard
6.46718	0.223414	standard
6.46962	0.382425	standard
6.47195	0.22711	standard
7.34479	0.22711	standard
7.34712	0.382435	standard
7.34957	0.223415	standard
2.76342	1.0	standard
6.46738	0.226357	standard
6.46962	0.383305	standard
6.47186	0.226357	standard
7.34488	0.22619	standard
7.34712	0.382349	standard
7.34942	0.223803	standard
2.76342	1.0	standard
6.46784	0.223484	standard
6.46962	0.382972	standard
6.47129	0.228758	standard
7.34545	0.228803	standard
7.34712	0.383231	standard
7.3489	0.223524	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

2-(Methylthio)-5-(1H-pyrrol-1-yl)-1,3,4-thiadiazole

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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