2-(Methylthio)-1,3-benzothiazol-6-amine

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.02830
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C8H8N2S2/c1-11-8-10-6-3-2-5(9)4-7(6)12-8/h2-4H,9H2,1H3
	Note 1	None

Sample description:

Compound	Type	Concentration
2-(Methylthio)-1,3-benzothiazol-6-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

	13	14	15	16	17	18
13	2.749	-14.0	-14.0	0	0	0
14	0	2.749	-14.0	0	0	0
15	0	0	2.749	0	0	0
16	0	0	0	6.985	7.942	1.534
17	0	0	0	0	7.643	0
18	0	0	0	0	0	7.3

Spectra

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

PPM	Amplitude	Peak Type
2.74904	1.0	standard
6.97766	0.111555	standard
6.97965	0.112393	standard
6.99083	0.113466	standard
6.99282	0.11264	standard
7.29921	0.219538	standard
7.3012	0.219536	standard
7.63665	0.170124	standard
7.64983	0.16847	standard
2.74904	1.0	standard
6.85917	0.0802231	standard
6.88595	0.0878143	standard
7.08413	0.159734	standard
7.28602	0.23974	standard
7.31146	0.214812	standard
7.55892	0.218915	standard
7.75664	0.122339	standard
2.74904	1.0	standard
6.90358	0.089576	standard
6.92242	0.096035	standard
7.03579	0.131158	standard
7.05451	0.141914	standard
7.29055	0.232655	standard
7.30926	0.216043	standard
7.5837	0.203576	standard
7.71579	0.138298	standard
2.74904	1.0	standard
6.9251	0.094299	standard
6.93943	0.100153	standard
7.02402	0.126262	standard
7.03854	0.133599	standard
7.29289	0.22856	standard
7.3072	0.215719	standard
7.59729	0.194793	standard
7.69642	0.145009	standard
2.74904	1.0	standard
6.93198	0.0967298	standard
6.94483	0.101534	standard
7.02011	0.124755	standard
7.03295	0.131133	standard
7.29372	0.227079	standard
7.30653	0.216522	standard
7.60205	0.191588	standard
7.69017	0.148104	standard
2.74904	1.0	standard
6.93755	0.0982024	standard
6.94915	0.102713	standard
7.01683	0.123821	standard
7.02843	0.129211	standard
7.2944	0.226482	standard
7.30597	0.216843	standard
7.60586	0.189569	standard
7.68517	0.150143	standard
2.74904	1.0	standard
6.96194	0.105951	standard
6.96778	0.107332	standard
7.00156	0.119265	standard
7.00739	0.119395	standard
7.29732	0.221515	standard
7.30314	0.219557	standard
7.62391	0.179247	standard
7.66361	0.159079	standard
2.74904	1.0	standard
6.96983	0.108161	standard
6.97382	0.109005	standard
6.9963	0.117723	standard
7.00013	0.116973	standard
7.29834	0.221266	standard
7.30217	0.221266	standard
7.6302	0.175352	standard
7.65667	0.163252	standard
2.74904	1.0	standard
6.97374	0.109951	standard
6.97674	0.110792	standard
6.99355	0.115083	standard
6.99654	0.114276	standard
7.29876	0.219589	standard
7.30175	0.219588	standard
7.63338	0.172615	standard
7.6532	0.166013	standard
2.74904	1.0	standard
6.97617	0.113246	standard
6.97837	0.113998	standard
6.99198	0.11389	standard
6.99434	0.113086	standard
7.29908	0.220254	standard
7.30143	0.220254	standard
7.63531	0.170285	standard
7.65122	0.168406	standard
2.74904	1.0	standard
6.97766	0.11156	standard
6.97965	0.112395	standard
6.99083	0.113468	standard
6.99282	0.112642	standard
7.29921	0.219543	standard
7.3012	0.219542	standard
7.63665	0.170126	standard
7.64983	0.168475	standard
2.74904	1.0	standard
6.97872	0.112612	standard
6.98038	0.113399	standard
6.9901	0.113397	standard
6.99176	0.112612	standard
7.29938	0.220627	standard
7.30103	0.220629	standard
7.63754	0.169292	standard
7.64884	0.169293	standard
2.74904	1.0	standard
6.97918	0.111675	standard
6.9808	0.112517	standard
6.9898	0.114424	standard
6.99126	0.113519	standard
7.29944	0.218579	standard
7.30107	0.218423	standard
7.63794	0.169254	standard
7.64845	0.16901	standard
2.74904	1.0	standard
6.97958	0.113213	standard
6.98099	0.114002	standard
6.98948	0.113974	standard
6.9909	0.113188	standard
7.29955	0.221758	standard
7.30096	0.221739	standard
7.63824	0.169255	standard
7.64815	0.169223	standard
2.74904	1.0	standard
6.98025	0.112929	standard
6.98152	0.113712	standard
6.98906	0.113712	standard
6.99033	0.112929	standard
7.29962	0.221212	standard
7.30089	0.221213	standard
7.63873	0.169271	standard
7.64755	0.169271	standard
2.74904	1.0	standard
6.98054	0.113236	standard
6.98172	0.114015	standard
6.98886	0.114015	standard
6.99004	0.113236	standard
7.29962	0.221783	standard
7.3008	0.221783	standard
7.63903	0.16929	standard
7.64736	0.16929	standard
2.74904	1.0	standard
6.9807	0.110945	standard
6.98196	0.111828	standard
6.98862	0.111831	standard
6.98988	0.110979	standard
7.29971	0.222899	standard
7.3008	0.222905	standard
7.63923	0.169228	standard
7.64716	0.169238	standard
2.74904	1.0	standard
6.98176	0.11208	standard
6.98268	0.112883	standard
6.9879	0.112883	standard
6.98882	0.11208	standard
7.29975	0.21959	standard
7.30066	0.21959	standard
7.64012	0.169237	standard
7.64627	0.169237	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

2-(Methylthio)-1,3-benzothiazol-6-amine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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