2-Amino-4-chlorobenzoic acid

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.03385
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C7H6ClNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)
	Note 1	None

Sample description:

Compound	Type	Concentration
2-Amino-4-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	6.757	8.921	2.03
13	0	7.645	0
14	0	0	6.862

Spectra

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

PPM	Amplitude	Peak Type
6.7479	0.488984	standard
6.75098	0.512758	standard
6.76265	0.488317	standard
6.76586	0.505939	standard
6.86025	1.00036	standard
6.86333	0.95905	standard
7.63744	0.824092	standard
7.65231	0.824091	standard
6.60843	0.152447	standard
6.65293	0.208141	standard
6.85712	1.0	standard
7.55078	0.352775	standard
7.76541	0.221473	standard
6.66058	0.214576	standard
6.69089	0.276893	standard
6.84557	1.0	standard
7.57906	0.511835	standard
7.72287	0.369719	standard
6.68575	0.315514	standard
6.70868	0.391445	standard
6.81964	0.683357	standard
6.85137	1.0	standard
6.87291	0.661076	standard
7.59351	0.716192	standard
7.70309	0.559769	standard
6.69405	0.340837	standard
6.71438	0.41608	standard
6.79358	0.40119	standard
6.81279	0.637273	standard
6.85246	1.0	standard
6.87212	0.707166	standard
7.59867	0.752945	standard
7.69644	0.604458	standard
6.7005	0.358186	standard
6.71889	0.431627	standard
6.78956	0.413227	standard
6.80761	0.610043	standard
6.85329	1.0	standard
6.87131	0.74472	standard
7.60293	0.774193	standard
7.69118	0.640463	standard
6.72934	0.431108	standard
6.73857	0.482562	standard
6.77377	0.468575	standard
6.78311	0.541476	standard
6.85724	1.0	standard
6.86651	0.876712	standard
7.62311	0.825161	standard
7.66763	0.74868	standard
6.73866	0.455042	standard
6.74482	0.494038	standard
6.76829	0.483237	standard
6.77457	0.526785	standard
6.85873	1.0	standard
6.86488	0.918208	standard
7.6302	0.831904	standard
7.6599	0.779286	standard
6.74321	0.466035	standard
6.74796	0.498218	standard
6.76553	0.494092	standard
6.77015	0.524237	standard
6.85941	1.00001	standard
6.86409	0.937652	standard
7.63377	0.836805	standard
7.65608	0.796858	standard
6.74605	0.475485	standard
6.74977	0.502527	standard
6.76389	0.497163	standard
6.76761	0.519862	standard
6.85988	1.00029	standard
6.8636	0.950698	standard
7.63595	0.837619	standard
7.6538	0.805454	standard
6.7479	0.488985	standard
6.75098	0.512759	standard
6.76265	0.488317	standard
6.76586	0.505939	standard
6.86025	1.00036	standard
6.86333	0.95905	standard
7.63744	0.824088	standard
7.65231	0.824088	standard
6.74917	0.491657	standard
6.75179	0.512744	standard
6.76184	0.490534	standard
6.76459	0.504813	standard
6.86043	1.00015	standard
6.86306	0.964873	standard
7.63843	0.825285	standard
7.65122	0.825284	standard
6.74964	0.487483	standard
6.7522	0.50806	standard
6.76155	0.496633	standard
6.76399	0.509393	standard
6.86053	1.00008	standard
6.86296	0.967201	standard
7.63893	0.825743	standard
7.65083	0.825743	standard
6.75013	0.488116	standard
6.7525	0.507596	standard
6.76123	0.492185	standard
6.7636	0.503831	standard
6.86062	1.00005	standard
6.86287	0.969536	standard
7.63923	0.823642	standard
7.65043	0.823643	standard
6.75093	0.501746	standard
6.7529	0.519089	standard
6.76084	0.505598	standard
6.76281	0.515469	standard
6.8607	1.00004	standard
6.86279	0.972103	standard
7.63992	0.83334	standard
7.64974	0.833339	standard
6.7512	0.498606	standard
6.75321	0.503335	standard
6.76063	0.50321	standard
6.76252	0.512233	standard
6.86081	1.0	standard
6.86269	0.986502	standard
7.64012	0.830178	standard
7.64954	0.830178	standard
6.7515	0.512608	standard
6.7533	0.517088	standard
6.76043	0.510706	standard
6.76223	0.519218	standard
6.86079	1.00024	standard
6.86271	0.98688	standard
7.64037	0.840923	standard
7.64924	0.84301	standard
6.75277	0.499515	standard
6.75422	0.504283	standard
6.7596	0.504289	standard
6.76106	0.499526	standard
6.86109	1.00046	standard
6.86242	1.00046	standard
7.64141	0.830874	standard
7.64825	0.830874	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

2-Amino-4-chlorobenzoic acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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