4-Aminobenzoic acid

Simulation outputs:

	Parameter	Value
	Field strength	600.13(MHz)
	RMSD of the fit	0.01207
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
	Note 1	Oscar Li

Sample description:

Compound	Type	Concentration
4_aminobenzoic_acid	Solute	Saturated solutionmM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	0.1%

Show/Hide Spin System Matrix

Spin System Matrix

	11	12	13	14
11	7.723	1.975	8.452	0.766
12	0	7.723	0.766	8.452
13	0	0	6.818	1.603
14	0	0	0	6.818

Spectra

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

PPM	Amplitude	Peak Type
6.81036	0.98274	standard
6.81354	0.435348	standard
6.82215	0.425665	standard
6.82547	0.982788	standard
7.71554	1.00097	standard
7.71874	0.429356	standard
7.72733	0.427315	standard
7.73059	0.989364	standard
-0.957404	1.6125e-05	standard
6.69219	0.592182	standard
6.73884	0.300814	standard
6.86674	0.367617	standard
6.91882	0.99952	standard
7.62219	1.0	standard
7.67427	0.367439	standard
7.80222	0.30116	standard
7.84875	0.591967	standard
-0.970199	8.125e-06	standard
6.7369	0.704545	standard
6.7682	0.341196	standard
6.85412	0.390696	standard
6.88792	0.999566	standard
7.65302	1.0	standard
7.6869	0.390197	standard
7.77281	0.341324	standard
7.80405	0.705508	standard
-0.988647	5.125e-06	standard
6.75818	0.772792	standard
6.78186	0.36482	standard
6.84641	0.403755	standard
6.87147	1.00002	standard
7.66953	1.00002	standard
7.69459	0.403764	standard
7.75916	0.365281	standard
7.78277	0.773045	standard
-0.967223	4.125e-06	standard
6.76517	0.796358	standard
6.78615	0.37283	standard
6.8437	0.408237	standard
6.86579	1.00001	standard
7.6751	0.999023	standard
7.69732	0.407456	standard
7.75472	0.372067	standard
7.77584	0.795591	standard
-0.866351	3.125e-06	standard
6.77069	0.813931	standard
6.78962	0.378255	standard
6.84137	0.410236	standard
6.86123	1.00001	standard
7.67972	0.99951	standard
7.69964	0.409638	standard
7.7514	0.37895	standard
7.77032	0.813096	standard
-0.678888	1.125e-06	standard
6.79485	0.901974	standard
6.8044	0.400571	standard
6.83024	0.422906	standard
6.84008	0.999622	standard
7.70082	1.0	standard
7.71066	0.422877	standard
7.73662	0.401974	standard
7.74616	0.90039	standard
6.8026	0.9313	standard
6.80902	0.41337	standard
6.82635	0.432675	standard
6.83282	1.00004	standard
7.70807	0.994844	standard
7.71467	0.428943	standard
7.73187	0.41231	standard
7.73829	0.935677	standard
6.8065	0.974356	standard
6.81135	0.432011	standard
6.82425	0.428514	standard
6.82917	1.0	standard
7.71178	0.997949	standard
7.71664	0.43092	standard
7.72967	0.434587	standard
7.73444	0.973766	standard
6.80879	0.990325	standard
6.81273	0.431284	standard
6.82299	0.429948	standard
6.82693	1.00049	standard
7.71403	0.998932	standard
7.7179	0.433178	standard
7.7283	0.438063	standard
7.7321	1.00001	standard
6.81036	0.982747	standard
6.81354	0.435395	standard
6.82215	0.425708	standard
6.82547	0.982795	standard
7.71554	1.00097	standard
7.71874	0.429392	standard
7.72733	0.42724	standard
7.73058	0.988285	standard
6.81142	0.982281	standard
6.81416	0.438885	standard
6.82165	0.436331	standard
6.82439	0.99403	standard
7.71661	1.00034	standard
7.71937	0.431302	standard
7.72671	0.431302	standard
7.72946	1.00034	standard
6.81193	1.00022	standard
6.81451	0.425195	standard
6.8213	0.420744	standard
6.82401	0.977597	standard
7.71699	0.979113	standard
7.71956	0.432905	standard
7.72652	0.432905	standard
7.72908	0.979113	standard
6.81231	1.00001	standard
6.81469	0.438528	standard
6.82109	0.425437	standard
6.82361	0.998329	standard
7.71739	0.999956	standard
7.71977	0.438391	standard
7.72631	0.438391	standard
7.72869	0.999956	standard
6.81289	0.975069	standard
6.81499	0.438932	standard
6.82079	0.428943	standard
6.82292	1.0	standard
7.71796	0.975069	standard
7.72007	0.438932	standard
7.72587	0.428943	standard
7.728	1.0	standard
6.81319	1.00019	standard
6.81524	0.43451	standard
6.82069	0.43451	standard
6.82273	1.00019	standard
7.71826	1.00019	standard
7.72031	0.43451	standard
7.72576	0.43451	standard
7.72781	1.00019	standard
6.81338	0.991335	standard
6.81534	0.437406	standard
6.82047	0.43033	standard
6.82244	1.00025	standard
7.71845	0.991335	standard
7.72041	0.437406	standard
7.72555	0.43033	standard
7.72751	1.00025	standard
6.81388	1.00043	standard
6.81553	0.439228	standard
6.82028	0.428742	standard
6.82205	0.985844	standard
7.7189	0.978092	standard
7.72061	0.436042	standard
7.72535	0.428635	standard
7.72713	0.985792	standard
6.81445	0.976693	standard
6.81597	0.424788	standard
6.81998	0.434146	standard
6.82148	0.963584	standard
7.71954	0.998911	standard
7.72105	0.420732	standard
7.72506	0.443314	standard
7.72644	1.00183	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

4-Aminobenzoic acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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