2,5-Dimethylbenzothiazole

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.02272
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C9H9NS/c1-6-3-4-9-8(5-6)10-7(2)11-9/h3-5H,1-2H3
	Note 1	12,13,14?15,16,17

Sample description:

Compound	Type	Concentration
2,5-Dimethylbenzothiazole	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	19	20
12	2.804	-14.0	-14.0	0	0	0	0	0	0
13	0	2.804	-14.0	0	0	0	0	0	0
14	0	0	2.804	0	0	0	0	0	0
15	0	0	0	2.478	-14.0	-14.0	0	0	0
16	0	0	0	0	2.478	-14.0	0	0	0
17	0	0	0	0	0	2.478	0	0	0
18	0	0	0	0	0	0	7.321	9.049	1.512
19	0	0	0	0	0	0	0	7.854	0
20	0	0	0	0	0	0	0	0	7.753

Spectra

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

PPM	Amplitude	Peak Type
2.47757	1.0	standard
2.80349	0.998365	standard
7.31281	0.10843	standard
7.3148	0.10899	standard
7.32787	0.115069	standard
7.32986	0.11454	standard
7.75233	0.222867	standard
7.75415	0.222871	standard
7.84623	0.173306	standard
7.8613	0.16396	standard
2.47758	1.0	standard
2.80348	0.998821	standard
7.17285	0.069047	standard
7.19913	0.072399	standard
7.42491	0.168856	standard
7.76414	0.447984	standard
7.9896	0.107888	standard
2.47757	1.0	standard
2.80349	0.999371	standard
7.22686	0.0820494	standard
7.24496	0.086079	standard
7.37757	0.140098	standard
7.39561	0.148053	standard
7.74554	0.256702	standard
7.76774	0.287126	standard
7.7855	0.292308	standard
7.93949	0.126344	standard
2.47757	0.998149	standard
2.80349	1.0	standard
7.25225	0.0889884	standard
7.26602	0.0925672	standard
7.36529	0.133807	standard
7.37901	0.139025	standard
7.74642	0.236677	standard
7.7606	0.234895	standard
7.80279	0.223909	standard
7.91616	0.136437	standard
2.47757	0.998919	standard
2.80349	1.0	standard
7.2604	0.0913272	standard
7.27279	0.0947217	standard
7.36092	0.131415	standard
7.37329	0.13591	standard
7.74707	0.23299	standard
7.75959	0.22904	standard
7.80798	0.212806	standard
7.90863	0.139875	standard
2.47757	1.0	standard
2.80349	0.997955	standard
7.26684	0.0934374	standard
7.27813	0.0966758	standard
7.35724	0.129808	standard
7.36852	0.133733	standard
7.74766	0.229514	standard
7.75892	0.225859	standard
7.81223	0.204515	standard
7.90274	0.142985	standard
2.47757	1.0	standard
2.80349	0.998811	standard
7.29502	0.103478	standard
7.30068	0.103985	standard
7.34021	0.122371	standard
7.34587	0.121954	standard
7.75046	0.222548	standard
7.75612	0.222674	standard
7.83205	0.183853	standard
7.87726	0.155173	standard
2.47757	1.0	standard
2.80349	0.998991	standard
7.30401	0.10624	standard
7.30784	0.106772	standard
7.33414	0.119018	standard
7.33796	0.118545	standard
7.75133	0.221462	standard
7.75515	0.221495	standard
7.83909	0.178403	standard
7.86923	0.159553	standard
2.47757	0.999216	standard
2.80349	1.0	standard
7.30839	0.10696	standard
7.31138	0.107524	standard
7.33099	0.116642	standard
7.33398	0.116125	standard
7.75178	0.221892	standard
7.7546	0.221904	standard
7.84266	0.17586	standard
7.86527	0.161787	standard
2.47757	1.0	standard
2.80349	0.998881	standard
7.31112	0.109525	standard
7.31331	0.110039	standard
7.32912	0.11598	standard
7.33148	0.115465	standard
7.75206	0.220075	standard
7.75442	0.220081	standard
7.84484	0.174342	standard
7.86289	0.163111	standard
2.47757	0.999579	standard
2.80349	1.0	standard
7.31281	0.108496	standard
7.3148	0.109057	standard
7.32787	0.11514	standard
7.32986	0.11461	standard
7.75233	0.223004	standard
7.75415	0.223007	standard
7.84623	0.173412	standard
7.8613	0.164059	standard
2.47757	0.999762	standard
2.80349	1.0	standard
7.31406	0.109489	standard
7.31572	0.110037	standard
7.32694	0.115279	standard
7.3286	0.114756	standard
7.75236	0.220657	standard
7.75402	0.22066	standard
7.84732	0.172741	standard
7.86021	0.164729	standard
2.47757	1.0	standard
2.80349	0.998394	standard
7.31453	0.108646	standard
7.31615	0.109217	standard
7.32665	0.116188	standard
7.32811	0.115697	standard
7.75243	0.218605	standard
7.75405	0.218607	standard
7.84772	0.172325	standard
7.85981	0.164853	standard
2.47757	0.998414	standard
2.80349	1.0	standard
7.31503	0.110314	standard
7.31644	0.110842	standard
7.32633	0.11545	standard
7.32774	0.114945	standard
7.75253	0.221666	standard
7.75394	0.221668	standard
7.84811	0.172098	standard
7.85942	0.165095	standard
2.47757	1.0	standard
2.80349	0.999178	standard
7.31569	0.112354	standard
7.31696	0.112869	standard
7.3258	0.11287	standard
7.32707	0.112354	standard
7.75261	0.221154	standard
7.75387	0.221155	standard
7.84871	0.168628	standard
7.85882	0.16862	standard
2.47757	0.998747	standard
2.80349	1.0	standard
7.31608	0.11264	standard
7.31727	0.113157	standard
7.3256	0.113157	standard
7.32678	0.11264	standard
7.7526	0.221674	standard
7.75378	0.221675	standard
7.84901	0.168613	standard
7.85852	0.168606	standard
2.47757	0.998948	standard
2.80349	1.0	standard
7.31625	0.110411	standard
7.3175	0.110983	standard
7.3254	0.113736	standard
7.32648	0.113238	standard
7.7527	0.222869	standard
7.75378	0.22287	standard
7.8492	0.168635	standard
7.85823	0.168629	standard
2.47757	0.998245	standard
2.80349	1.0	standard
7.31751	0.111513	standard
7.31842	0.112066	standard
7.32444	0.112066	standard
7.32536	0.111513	standard
7.75273	0.219413	standard
7.75365	0.219414	standard
7.85029	0.16856	standard
7.85724	0.168558	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

2,5-Dimethylbenzothiazole

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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