(5-Methylthien-2-yl)methylamine hydrochloride

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.03471
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C6H9NS.ClH/c1-5-2-3-6(4-7)8-5;/h2-3H,4,7H2,1H3;1H
	Note 1	12?13

Sample description:

Compound	Type	Concentration
(5-Methylthien-2-yl)methylamine hydrochloride	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	14	15
9	2.464	-14.0	-14.0	0	0	0	0
10	0	2.464	-14.0	0	0	0	0
11	0	0	2.464	0	0	0	0
12	0	0	0	7.019	2.956	0	0
13	0	0	0	0	6.772	0	0
14	0	0	0	0	0	4.306	-14.0
15	0	0	0	0	0	0	4.306

Spectra

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

PPM	Amplitude	Peak Type
2.46448	1.0	standard
4.30627	0.666667	standard
6.77001	0.184395	standard
6.77476	0.184396	standard
7.01629	0.183753	standard
7.02114	0.183753	standard
2.46448	1.0	standard
4.30627	0.666786	standard
6.73164	0.143939	standard
6.80362	0.231849	standard
6.98754	0.231839	standard
7.05951	0.143919	standard
2.46448	1.0	standard
4.30627	0.666721	standard
6.74618	0.155695	standard
6.79421	0.215132	standard
6.99684	0.215098	standard
7.04497	0.156016	standard
2.46448	1.0	standard
4.30627	0.666653	standard
6.75315	0.162707	standard
6.7892	0.207045	standard
7.00195	0.207044	standard
7.038	0.162701	standard
2.46448	1.0	standard
4.30627	0.66669	standard
6.75535	0.164885	standard
6.78744	0.204457	standard
7.00361	0.204373	standard
7.0358	0.164773	standard
2.46448	1.0	standard
4.30627	0.666219	standard
6.75718	0.166635	standard
6.78607	0.202138	standard
7.00508	0.202325	standard
7.03397	0.166495	standard
2.46448	1.0	standard
4.30627	0.666507	standard
6.76498	0.175489	standard
6.77943	0.192644	standard
7.01172	0.192613	standard
7.02617	0.175516	standard
2.46448	1.0	standard
4.30627	0.666647	standard
6.76749	0.180156	standard
6.77709	0.1881	standard
7.01395	0.187792	standard
7.02366	0.17983	standard
2.46448	1.0	standard
4.30627	0.666695	standard
6.76875	0.182161	standard
6.77593	0.186195	standard
7.01512	0.185777	standard
7.0224	0.181731	standard
2.46448	1.0	standard
4.30627	0.6663	standard
6.76953	0.183832	standard
6.77525	0.184562	standard
7.0159	0.184561	standard
7.02162	0.183832	standard
2.46448	1.0	standard
4.30627	0.666688	standard
6.77001	0.184032	standard
6.77476	0.184776	standard
7.01629	0.184135	standard
7.02114	0.183389	standard
2.46448	1.0	standard
4.30627	0.666668	standard
6.7703	0.18365	standard
6.77447	0.18365	standard
7.01668	0.184396	standard
7.02075	0.184396	standard
2.46448	1.0	standard
4.30627	0.666709	standard
6.7705	0.184572	standard
6.77427	0.184572	standard
7.01677	0.183764	standard
7.02066	0.183763	standard
2.46448	1.0	standard
4.30627	0.666639	standard
6.77059	0.184174	standard
6.77418	0.184162	standard
7.01687	0.183328	standard
7.02056	0.18334	standard
2.46448	1.0	standard
4.30627	0.666667	standard
6.77079	0.184042	standard
6.77399	0.183833	standard
7.01716	0.183832	standard
7.02036	0.184042	standard
2.46448	1.0	standard
4.30627	0.666555	standard
6.77088	0.18428	standard
6.77389	0.18433	standard
7.01716	0.183335	standard
7.02027	0.183284	standard
2.46448	1.0	standard
4.30627	0.666667	standard
6.77098	0.183749	standard
6.77389	0.183749	standard
7.01726	0.183749	standard
7.02017	0.183749	standard
2.46448	1.0	standard
4.30627	0.666665	standard
6.77127	0.183852	standard
6.7735	0.183852	standard
7.01765	0.185304	standard
7.01978	0.185303	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

(5-Methylthien-2-yl)methylamine hydrochloride

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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