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

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.10235
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C7H7N3S/c1-6-8-9-7(11-6)10-4-2-3-5-10/h2-5H,1H3
	Note 1	17,18?15,16

Sample description:

Compound	Type	Concentration
2-Methyl-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

	12	13	14	15	16	17	18
12	2.727	-14.0	-14.0	0	0	0	0
13	0	2.727	-14.0	0	0	0	0
14	0	0	2.727	0	0	0	0
15	0	0	0	6.471	7.5	2.63	2.63
16	0	0	0	0	6.463	2.63	2.63
17	0	0	0	0	0	7.365	1.7
18	0	0	0	0	0	0	12.758

Spectra

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

PPM	Amplitude	Peak Type
2.72702	1.0	standard
6.44962	0.0135395	standard
6.45396	0.0246002	standard
6.46663	0.274263	standard
6.46769	0.274903	standard
6.48034	0.0244491	standard
6.48454	0.0136282	standard
7.36392	0.14004	standard
7.3669	0.138868	standard
2.72702	1.0	standard
6.40289	0.204374	standard
6.46581	0.374697	standard
6.52906	0.22766	standard
7.34459	0.142509	standard
7.38868	0.136073	standard
2.72702	1.0	standard
6.42446	0.208502	standard
6.46653	0.375147	standard
6.50867	0.223681	standard
7.35141	0.141583	standard
7.38065	0.137598	standard
2.72702	1.0	standard
6.43524	0.210289	standard
6.46679	0.374654	standard
6.4984	0.221254	standard
7.35482	0.141007	standard
7.3767	0.138055	standard
2.72702	1.0	standard
6.4388	0.211789	standard
6.4668	0.374545	standard
6.49495	0.219466	standard
7.35606	0.140562	standard
7.37548	0.138865	standard
2.72702	1.0	standard
6.44166	0.212076	standard
6.46688	0.374361	standard
6.49218	0.219098	standard
7.35695	0.140525	standard
7.37442	0.138765	standard
2.72702	1.0	standard
6.45437	0.213032	standard
6.46704	0.370171	standard
6.47971	0.213199	standard
7.36121	0.139964	standard
7.36983	0.139963	standard
2.72702	1.0	standard
6.45871	0.209413	standard
6.46707	0.360779	standard
6.47541	0.20877	standard
7.36258	0.139639	standard
7.36837	0.139639	standard
2.72702	1.0	standard
6.46095	0.199927	standard
6.46709	0.340691	standard
6.47323	0.199955	standard
7.36329	0.139903	standard
7.36759	0.139616	standard
2.72702	1.0	standard
6.45191	0.0220696	standard
6.46275	0.190718	standard
6.46709	0.311685	standard
6.47144	0.190743	standard
6.48227	0.022072	standard
7.36368	0.139636	standard
7.3672	0.139277	standard
2.72702	1.0	standard
6.44962	0.0135395	standard
6.45396	0.0246002	standard
6.46663	0.274266	standard
6.46769	0.274906	standard
6.48034	0.0244501	standard
6.48454	0.0136282	standard
7.36392	0.140041	standard
7.3669	0.13887	standard
2.72702	1.0	standard
6.45177	0.0152862	standard
6.45541	0.027241	standard
6.46598	0.255712	standard
6.4682	0.255719	standard
6.47877	0.0272419	standard
6.4824	0.0152702	standard
7.36413	0.139666	standard
7.36671	0.139666	standard
2.72702	1.0	standard
6.45261	0.0160533	standard
6.45608	0.0287215	standard
6.46589	0.252373	standard
6.46841	0.255641	standard
6.4781	0.0288055	standard
6.48156	0.0160718	standard
7.36424	0.140384	standard
7.36659	0.138939	standard
2.72702	1.0	standard
6.45339	0.017023	standard
6.45654	0.0299571	standard
6.46298	0.125505	standard
6.46574	0.25689	standard
6.46844	0.256897	standard
6.4712	0.125467	standard
6.47764	0.0300207	standard
6.48079	0.0170164	standard
7.36436	0.140021	standard
7.36648	0.140021	standard
2.72702	1.0	standard
6.45462	0.0186318	standard
6.4575	0.0330785	standard
6.46298	0.114843	standard
6.46573	0.260678	standard
6.46845	0.260692	standard
6.4712	0.114852	standard
6.47673	0.0329093	standard
6.47955	0.0187056	standard
7.36445	0.140955	standard
7.36639	0.140717	standard
2.72702	1.0	standard
6.45521	0.019625	standard
6.45789	0.0346341	standard
6.46305	0.112032	standard
6.46572	0.255879	standard
6.46846	0.255889	standard
6.47113	0.112019	standard
6.4764	0.0342839	standard
6.47907	0.019497	standard
7.36449	0.139943	standard
7.36641	0.141266	standard
2.72702	1.0	standard
6.45558	0.0202309	standard
6.45817	0.0356845	standard
6.46312	0.108774	standard
6.46578	0.24797	standard
6.46847	0.245061	standard
6.47105	0.110182	standard
6.476	0.0358819	standard
6.4786	0.0202722	standard
7.36455	0.140862	standard
7.36629	0.140862	standard
2.72702	1.0	standard
6.45762	0.024743	standard
6.45963	0.0437681	standard
6.46334	0.0973287	standard
6.4654	0.175975	standard
6.46709	0.173293	standard
6.46878	0.175965	standard
6.47084	0.0972846	standard
6.47465	0.0434692	standard
6.47655	0.0251176	standard
7.36476	0.141151	standard
7.36608	0.140816	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

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

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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