4-Amino-2-chlorobenzoic acid

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.03583
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C7H6ClNO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,9H2,(H,10,11)
	Note 1	None

Sample description:

Compound	Type	Concentration
4-Amino-2-chlorobenzoic acid	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
12	6.709	8.805	2.21
13	0	7.301	0
14	0	0	6.838

Spectra

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

PPM	Amplitude	Peak Type
6.69956	0.48035	standard
6.703	0.504099	standard
6.71423	0.508512	standard
6.71767	0.523956	standard
6.83627	1.00047	standard
6.83976	0.96208	standard
7.29396	0.868882	standard
7.30863	0.827944	standard
6.55294	0.134709	standard
6.60193	0.186085	standard
6.8173	1.0	standard
7.21545	0.452821	standard
7.42594	0.226928	standard
6.60868	0.255739	standard
6.64235	0.333199	standard
6.78811	0.755259	standard
6.82312	1.0	standard
6.85456	0.601999	standard
7.23833	0.745271	standard
7.3819	0.466335	standard
6.63531	0.314948	standard
6.66081	0.392614	standard
6.74471	0.421623	standard
6.76984	0.646697	standard
6.82645	1.00001	standard
6.85146	0.706546	standard
7.25192	0.832382	standard
7.36058	0.577542	standard
6.64394	0.334356	standard
6.6667	0.410079	standard
6.74121	0.435549	standard
6.76377	0.623865	standard
6.82753	1.00002	standard
6.85	0.740754	standard
7.25673	0.847211	standard
7.35359	0.61194	standard
6.65073	0.349768	standard
6.6713	0.423029	standard
6.73833	0.44589	standard
6.75877	0.60769	standard
6.82845	1.00001	standard
6.84884	0.767409	standard
7.26074	0.855688	standard
7.34809	0.638383	standard
6.68062	0.422836	standard
6.69093	0.473451	standard
6.72454	0.485951	standard
6.73485	0.550474	standard
6.83298	1.00006	standard
6.84327	0.886073	standard
7.28003	0.868324	standard
7.32395	0.751891	standard
6.69018	0.449581	standard
6.69706	0.488074	standard
6.71952	0.496637	standard
6.7264	0.535329	standard
6.83463	1.0	standard
6.8415	0.923346	standard
7.28687	0.867214	standard
7.31617	0.787755	standard
6.69487	0.461548	standard
6.70008	0.493099	standard
6.71687	0.499393	standard
6.72209	0.526121	standard
6.83548	1.00015	standard
6.84058	0.942672	standard
7.29039	0.864568	standard
7.3124	0.804242	standard
6.6977	0.470947	standard
6.7019	0.498128	standard
6.71524	0.503138	standard
6.71944	0.522974	standard
6.83595	1.00018	standard
6.84008	0.953135	standard
7.29247	0.866087	standard
7.31012	0.817361	standard
6.69956	0.48035	standard
6.703	0.504099	standard
6.71423	0.508512	standard
6.71767	0.523957	standard
6.83627	1.00047	standard
6.83976	0.962079	standard
7.29396	0.868879	standard
7.30863	0.82794	standard
6.70094	0.486616	standard
6.7038	0.507665	standard
6.71342	0.507528	standard
6.7164	0.51977	standard
6.8365	1.00001	standard
6.83948	0.966465	standard
7.29495	0.86644	standard
7.30754	0.83132	standard
6.70142	0.493654	standard
6.70421	0.514363	standard
6.71311	0.498839	standard
6.71591	0.509485	standard
6.8366	1.00007	standard
6.83939	0.968636	standard
7.29535	0.850848	standard
7.3071	0.849671	standard
6.70192	0.499523	standard
6.70441	0.518681	standard
6.71292	0.50438	standard
6.71541	0.514086	standard
6.83669	1.00013	standard
6.83929	0.970729	standard
7.29574	0.850853	standard
7.30675	0.850852	standard
6.70259	0.503668	standard
6.70492	0.509326	standard
6.7124	0.509334	standard
6.71473	0.503685	standard
6.83689	1.00012	standard
6.8391	1.00011	standard
7.29634	0.855508	standard
7.30606	0.855507	standard
6.70299	0.515015	standard
6.70511	0.520603	standard
6.71219	0.515224	standard
6.71444	0.509366	standard
6.83688	1.00057	standard
6.83912	1.00057	standard
7.29654	0.867786	standard
7.30586	0.867785	standard
6.70328	0.509281	standard
6.70532	0.514796	standard
6.7121	0.514802	standard
6.71414	0.509293	standard
6.83698	1.00049	standard
6.83902	1.00049	standard
7.29683	0.860121	standard
7.30556	0.860121	standard
6.70455	0.510261	standard
6.70613	0.515953	standard
6.71129	0.515956	standard
6.71287	0.510266	standard
6.83716	1.00222	standard
6.83874	1.00222	standard
7.29783	0.862754	standard
7.30457	0.862754	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

4-Amino-2-chlorobenzoic acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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