2-(Methylthio)aniline

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.03244
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C7H9NS/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3
	Note 1	15?16
	Note 2	13?14

Sample description:

Compound	Type	Concentration
2-(Methylthio)aniline	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

	10	11	12	13	14	15	16
10	2.396	-14.0	-14.0	0	0	0	0
11	0	2.396	-14.0	0	0	0	0
12	0	0	2.396	0	0	0	0
13	0	0	0	7.174	7.85	7.85	0
14	0	0	0	0	6.884	0	7.85
15	0	0	0	0	0	6.906	0
16	0	0	0	0	0	0	7.394

Spectra

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

PPM	Amplitude	Peak Type
2.39594	1.0	standard
6.87074	0.082985	standard
6.88382	0.171422	standard
6.89902	0.195755	standard
6.91228	0.178556	standard
7.16175	0.0940993	standard
7.17483	0.168547	standard
7.18792	0.0794916	standard
7.38749	0.171153	standard
7.40053	0.167492	standard
2.39594	1.0	standard
6.64523	0.0304791	standard
6.83616	0.101169	standard
6.88204	0.104867	standard
6.9733	0.298029	standard
7.00478	0.289122	standard
7.04396	0.260632	standard
7.15653	0.0737093	standard
7.22507	0.0913391	standard
7.31434	0.16269	standard
7.38714	0.0821371	standard
7.51757	0.0848952	standard
2.39594	1.0	standard
6.73446	0.044673	standard
6.86468	0.141238	standard
6.95537	0.265604	standard
6.98011	0.212682	standard
7.07976	0.176735	standard
7.16437	0.0514891	standard
7.20103	0.102631	standard
7.335	0.195086	standard
7.46915	0.112324	standard
2.39594	1.0	standard
6.77506	0.0542005	standard
6.85166	0.137046	standard
6.87251	0.168915	standard
6.94592	0.257808	standard
7.0963	0.154418	standard
7.19046	0.118874	standard
7.28617	0.0521926	standard
7.34931	0.177883	standard
7.44833	0.126377	standard
2.39594	1.0	standard
6.78817	0.0575924	standard
6.85853	0.151907	standard
6.8745	0.179979	standard
6.9425	0.256665	standard
7.10292	0.146707	standard
7.18728	0.124277	standard
7.27258	0.0514518	standard
7.35378	0.178129	standard
7.44175	0.130684	standard
2.39594	1.0	standard
6.79848	0.0603898	standard
6.87584	0.190789	standard
6.93971	0.257379	standard
7.10851	0.139795	standard
7.18493	0.128081	standard
7.26201	0.052696	standard
7.3574	0.177507	standard
7.43655	0.134021	standard
2.39594	1.0	standard
6.8429	0.0728937	standard
6.88327	0.271857	standard
6.92329	0.270096	standard
7.13825	0.112449	standard
7.17722	0.149703	standard
7.21626	0.0661943	standard
7.37529	0.177894	standard
7.41405	0.153677	standard
2.39594	1.0	standard
6.85701	0.0768456	standard
6.8832	0.187384	standard
6.89214	0.176743	standard
6.90937	0.125763	standard
6.91831	0.198402	standard
7.14965	0.103161	standard
7.17575	0.165953	standard
7.20185	0.0721394	standard
7.3812	0.177736	standard
7.40727	0.160952	standard
2.39594	1.0	standard
6.8639	0.0795777	standard
6.88354	0.175831	standard
6.89581	0.174134	standard
6.903	0.118567	standard
6.91535	0.186121	standard
7.1556	0.0987213	standard
7.17523	0.168045	standard
7.19481	0.0754126	standard
7.38432	0.175206	standard
7.4039	0.163593	standard
2.39594	1.0	standard
6.86801	0.0814076	standard
6.88373	0.172959	standard
6.89826	0.225246	standard
6.91352	0.181596	standard
7.15927	0.0961593	standard
7.17493	0.168631	standard
7.19064	0.0774443	standard
7.3862	0.172806	standard
7.40187	0.166074	standard
2.39594	1.0	standard
6.87074	0.082985	standard
6.88382	0.171422	standard
6.89902	0.195756	standard
6.91228	0.178556	standard
7.16175	0.0941003	standard
7.17483	0.168547	standard
7.18792	0.0794916	standard
7.38749	0.171153	standard
7.40053	0.167493	standard
2.39594	1.0	standard
6.87262	0.0837109	standard
6.88382	0.17093	standard
6.89508	0.102667	standard
6.90017	0.170819	standard
6.91139	0.176869	standard
7.16353	0.0926554	standard
7.17473	0.169001	standard
7.18594	0.0804377	standard
7.38839	0.170261	standard
7.39959	0.168457	standard
2.39594	1.0	standard
6.87341	0.0838358	standard
6.88392	0.170703	standard
6.89435	0.0977357	standard
6.90058	0.168575	standard
6.91105	0.176041	standard
7.16423	0.0921944	standard
7.17473	0.169041	standard
7.18514	0.0808397	standard
7.38878	0.170221	standard
7.39919	0.168537	standard
2.39594	1.0	standard
6.87411	0.0850658	standard
6.88392	0.170201	standard
6.89375	0.0943543	standard
6.90088	0.167527	standard
6.9107	0.175777	standard
7.16492	0.0914854	standard
7.17473	0.168791	standard
7.18445	0.0818757	standard
7.38908	0.169353	standard
7.39889	0.169352	standard
2.39594	1.0	standard
6.8752	0.0851937	standard
6.88392	0.170304	standard
6.89265	0.091282	standard
6.90148	0.167994	standard
6.9102	0.173666	standard
7.16591	0.0899034	standard
7.17464	0.169226	standard
7.18336	0.0829886	standard
7.38957	0.169381	standard
7.3983	0.169382	standard
2.39594	1.0	standard
6.87569	0.0855427	standard
6.88392	0.169931	standard
6.89215	0.0905281	standard
6.90173	0.167384	standard
6.91	0.17338	standard
7.16641	0.0897325	standard
7.17464	0.168979	standard
7.18286	0.0834626	standard
7.38977	0.169333	standard
7.3981	0.169333	standard
2.39594	1.0	standard
6.87609	0.0858407	standard
6.88392	0.170114	standard
6.89175	0.0893894	standard
6.90197	0.167629	standard
6.90981	0.173158	standard
7.1668	0.0889715	standard
7.17464	0.169285	standard
7.18247	0.0838696	standard
7.38997	0.169314	standard
7.3979	0.169314	standard
2.39594	1.0	standard
6.87797	0.0861726	standard
6.88402	0.169806	standard
6.88997	0.0877243	standard
6.90287	0.16907	standard
6.90891	0.170607	standard
7.16859	0.0873186	standard
7.17456	0.168829	standard
7.18058	0.0854806	standard
7.39086	0.169334	standard
7.39691	0.169335	standard

View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks

Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

2-(Methylthio)aniline

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

Help