3-[(4-Chlorophenyl)sulfonyl]propanenitrile

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.03046
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C9H8ClNO2S/c10-8-2-4-9(5-3-8)14(12,13)7-1-6-11/h2-5H,1,7H2
	Note 1	contaminant @7.53,7.59

Sample description:

Compound	Type	Concentration
3-[(4-Chlorophenyl)sulfonyl]propanenitrile	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

	15	16	17	18	19	20	21	22
15	2.958	-14.0	0	0	0	0	7.08	7.08
16	0	2.958	0	0	0	0	7.08	7.08
17	0	0	7.959	1.5	8.58	0	0	0
18	0	0	0	7.959	0	8.58	0	0
19	0	0	0	0	7.741	1.5	0	0
20	0	0	0	0	0	7.741	0	0
21	0	0	0	0	0	0	3.756	-14.0
22	0	0	0	0	0	0	0	3.756

Spectra

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

PPM	Amplitude	Peak Type
2.94594	0.509507	standard
2.95773	0.998188	standard
2.96952	0.513102	standard
3.74414	0.51441	standard
3.75593	1.00086	standard
3.76767	0.509675	standard
7.73361	0.783156	standard
7.74778	0.888213	standard
7.95251	0.88778	standard
7.96668	0.783091	standard
2.7478	0.130888	standard
2.7847	0.145803	standard
2.95308	0.434222	standard
3.11499	0.371503	standard
3.59882	0.372054	standard
3.76064	0.434321	standard
3.92904	0.145914	standard
3.96581	0.131042	standard
7.5874	0.168063	standard
7.80817	0.999993	standard
7.89212	1.0	standard
8.11289	0.168003	standard
2.8368	0.225701	standard
2.95273	0.58635	standard
3.06599	0.431005	standard
3.64767	0.431889	standard
3.76095	0.586997	standard
3.87681	0.225739	standard
7.64733	0.294824	standard
7.79224	0.999736	standard
7.90805	1.0	standard
8.05295	0.294831	standard
2.86556	0.294312	standard
2.9537	0.706053	standard
3.04077	0.467365	standard
3.67284	0.46734	standard
3.76001	0.707033	standard
3.84815	0.294308	standard
7.67461	0.394543	standard
7.78255	1.0	standard
7.91773	0.999832	standard
8.02568	0.394996	standard
2.87593	0.323176	standard
2.95436	0.75505	standard
3.03214	0.481689	standard
3.68147	0.481661	standard
3.75935	0.756209	standard
3.83768	0.323213	standard
7.68326	0.438063	standard
7.7789	0.999156	standard
7.92139	1.0	standard
8.01703	0.438624	standard
2.88435	0.345808	standard
2.9549	0.794186	standard
3.02514	0.494275	standard
3.68852	0.493045	standard
3.75878	0.795042	standard
3.82926	0.345851	standard
7.68992	0.475159	standard
7.77584	0.999858	standard
7.92445	1.00001	standard
8.01037	0.475063	standard
2.92172	0.464581	standard
2.95704	0.985798	standard
2.99237	0.551925	standard
3.72124	0.551841	standard
3.75664	0.987018	standard
3.79195	0.466005	standard
7.71754	0.689074	standard
7.76022	1.0	standard
7.94007	0.999915	standard
7.98275	0.689256	standard
2.9339	0.485133	standard
2.95746	0.996966	standard
2.98107	0.541491	standard
3.73264	0.541577	standard
3.7562	1.00005	standard
3.77971	0.485221	standard
7.72584	0.736889	standard
7.75421	0.946938	standard
7.94608	0.947182	standard
7.97449	0.736104	standard
2.93989	0.498295	standard
2.95763	0.998852	standard
2.97527	0.525383	standard
3.73834	0.525223	standard
3.75605	1.0001	standard
3.77372	0.498452	standard
7.72977	0.757783	standard
7.75106	0.918459	standard
7.94927	0.919236	standard
7.97051	0.760126	standard
2.94356	0.51024	standard
2.95768	0.996998	standard
2.97185	0.51292	standard
3.74181	0.514424	standard
3.75598	1.0	standard
3.7701	0.508743	standard
7.73214	0.772392	standard
7.74915	0.900906	standard
7.95113	0.89774	standard
7.96819	0.771042	standard
2.94594	0.509412	standard
2.95773	0.998187	standard
2.96952	0.513007	standard
3.74414	0.514314	standard
3.75593	1.00086	standard
3.76767	0.509579	standard
7.73361	0.782556	standard
7.74778	0.888127	standard
7.95251	0.888127	standard
7.96668	0.782556	standard
2.94767	0.513002	standard
2.95778	1.00106	standard
2.96789	0.513	standard
3.74582	0.513013	standard
3.75593	1.00116	standard
3.76599	0.511439	standard
7.73469	0.798039	standard
7.74689	0.874827	standard
7.9534	0.874827	standard
7.9656	0.798046	standard
2.94836	0.513077	standard
2.95778	1.00133	standard
2.96719	0.513076	standard
3.74642	0.512657	standard
3.75593	1.00113	standard
3.76535	0.513052	standard
7.73508	0.798351	standard
7.7465	0.872741	standard
7.95379	0.872895	standard
7.9652	0.799665	standard
2.94896	0.513196	standard
2.95778	1.00151	standard
2.9666	0.513195	standard
3.74701	0.512747	standard
3.75593	1.0013	standard
3.76475	0.513168	standard
7.73548	0.802011	standard
7.7461	0.874628	standard
7.95418	0.86917	standard
7.96481	0.802077	standard
2.94995	0.511514	standard
2.95778	0.998254	standard
2.96561	0.511513	standard
3.748	0.511242	standard
3.75588	1.0	standard
3.76376	0.511242	standard
7.73607	0.803593	standard
7.74561	0.867079	standard
7.95478	0.870549	standard
7.96422	0.803545	standard
2.95035	0.511319	standard
2.95778	0.997912	standard
2.96521	0.511318	standard
3.7484	0.51105	standard
3.75588	1.0	standard
3.76331	0.512408	standard
7.73637	0.807391	standard
7.74532	0.863098	standard
7.95497	0.863181	standard
7.96392	0.807308	standard
2.95069	0.512107	standard
2.95778	0.997541	standard
2.96486	0.512106	standard
3.7488	0.510876	standard
3.75588	1.0	standard
3.76297	0.510877	standard
7.73656	0.818485	standard
7.74512	0.844958	standard
7.95517	0.844966	standard
7.96373	0.818476	standard
2.95238	0.512492	standard
2.95778	0.995803	standard
2.96323	0.510046	standard
3.75043	0.51214	standard
3.75588	1.0	standard
3.76128	0.510389	standard
7.73765	0.828635	standard
7.74413	0.850161	standard
7.95616	0.850162	standard
7.96264	0.828634	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

3-[(4-Chlorophenyl)sulfonyl]propanenitrile

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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