2-Amino-4-methylbenzoic acid

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.02284
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C8H9NO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)
	Note 1	None

Sample description:

Compound	Type	Concentration
2-Amino-4-methylbenzoic 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	15	16	17
12	2.251	-14.0	-14.0	0	0	0
13	0	2.251	-14.0	0	0	0
14	0	0	2.251	0	0	0
15	0	0	0	6.646	8.475	1.519
16	0	0	0	0	7.604	0.479
17	0	0	0	0	0	6.686

Spectra

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

PPM	Amplitude	Peak Type
2.25063	1.0	standard
6.63785	0.111372	standard
6.63965	0.11722	standard
6.65189	0.109364	standard
6.65386	0.116329	standard
6.68571	0.221368	standard
7.59727	0.160026	standard
7.61135	0.159771	standard
2.25063	1.0	standard
6.54353	0.111573	standard
6.70789	0.337768	standard
7.50535	0.187186	standard
7.72626	0.12168	standard
2.25063	1.0	standard
6.58	0.11652	standard
6.69925	0.401853	standard
7.53526	0.172769	standard
7.68358	0.129116	standard
2.25063	1.0	standard
6.59735	0.117778	standard
6.6924	0.446107	standard
7.55104	0.159042	standard
7.66322	0.127654	standard
2.25063	1.0	standard
6.60307	0.118076	standard
6.68978	0.453908	standard
7.55674	0.151698	standard
7.65628	0.124571	standard
2.25063	1.0	standard
6.6075	0.11812	standard
6.68752	0.451107	standard
7.56197	0.146159	standard
7.65026	0.122839	standard
2.25063	1.0	standard
6.62193	0.104981	standard
6.6271	0.117769	standard
6.66978	0.167432	standard
6.68402	0.25527	standard
7.58373	0.161602	standard
7.62568	0.149774	standard
2.25063	1.0	standard
6.62971	0.107274	standard
6.63342	0.11725	standard
6.66169	0.1307	standard
6.68488	0.231171	standard
7.59038	0.161931	standard
7.61849	0.154862	standard
2.25063	1.0	standard
6.63381	0.109503	standard
6.63658	0.117605	standard
6.65507	0.110469	standard
6.65774	0.12242	standard
6.68525	0.225709	standard
7.5938	0.160873	standard
7.61492	0.159089	standard
2.25063	1.0	standard
6.63626	0.111114	standard
6.63842	0.117843	standard
6.6531	0.109338	standard
6.65541	0.118373	standard
6.68547	0.223059	standard
7.59588	0.159316	standard
7.61274	0.159316	standard
2.25063	1.0	standard
6.63785	0.111376	standard
6.63965	0.117225	standard
6.65189	0.109464	standard
6.65386	0.116597	standard
6.68571	0.221446	standard
7.59727	0.160029	standard
7.61135	0.160011	standard
2.25063	1.0	standard
6.63894	0.110504	standard
6.64059	0.115538	standard
6.65105	0.110467	standard
6.65269	0.116196	standard
6.68579	0.221051	standard
7.59821	0.159658	standard
7.61031	0.159658	standard
2.25063	1.0	standard
6.63944	0.111856	standard
6.64089	0.116429	standard
6.65075	0.111873	standard
6.65219	0.11692	standard
6.6858	0.222094	standard
7.59861	0.158369	standard
7.60991	0.158369	standard
2.25063	1.0	standard
6.63981	0.111187	standard
6.6412	0.115697	standard
6.65041	0.111183	standard
6.65181	0.115666	standard
6.6859	0.217089	standard
6.68689	0.212681	standard
7.59896	0.160002	standard
7.60956	0.159621	standard
2.25063	1.0	standard
6.64046	0.111139	standard
6.64172	0.115232	standard
6.64987	0.111479	standard
6.65114	0.115162	standard
6.6859	0.220762	standard
6.68684	0.214827	standard
7.59955	0.157804	standard
7.60897	0.157803	standard
2.25063	1.0	standard
6.64075	0.111498	standard
6.64193	0.115383	standard
6.64967	0.111549	standard
6.65085	0.115143	standard
6.68601	0.215192	standard
6.68689	0.212822	standard
7.5998	0.159863	standard
7.60872	0.160178	standard
2.25063	1.0	standard
6.64104	0.112612	standard
6.64212	0.115435	standard
6.64943	0.109653	standard
6.65068	0.113029	standard
6.68604	0.221521	standard
7.6	0.159277	standard
7.60852	0.159277	standard
2.25063	1.0	standard
6.6422	0.115403	standard
6.64293	0.116929	standard
6.64859	0.111598	standard
6.64951	0.11308	standard
6.6861	0.215935	standard
6.68672	0.213703	standard
7.60099	0.162966	standard
7.60748	0.158594	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

2-Amino-4-methylbenzoic acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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