2-Amino-3-methoxybenzoic-acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00809
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)
	Note 1	17?18

Sample description:

Compound	Type	Concentration
2-amino-3-methoxybenzoic acid	Solute	Saturated1
ethanol	Solvent	100%
TMS	Reference	0.5%

Show/Hide Spin System Matrix

Spin System Matrix

	13	14	15	17	16	18
13	3.836	-11.5	-11.5	0	0	0
14	0	3.836	-11.5	0	0	0
15	0	0	3.836	0	0	0
17	0	0	0	6.869	7.711	1.043
16	0	0	0	0	6.505	8.355
18	0	0	0	0	0	7.438

Spectra

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

PPM	Amplitude	Peak Type
3.83642	1.0	standard
6.48837	0.0830874	standard
6.50434	0.153442	standard
6.52049	0.0894882	standard
6.86101	0.13891	standard
6.87638	0.128943	standard
7.42993	0.133536	standard
7.44652	0.133536	standard
3.83642	1.0	standard
6.27497	0.0434382	standard
6.46798	0.141376	standard
6.66306	0.165633	standard
6.78399	0.15799	standard
6.81358	0.183474	standard
6.97006	0.0728563	standard
7.33557	0.1387	standard
7.36661	0.128457	standard
7.53205	0.0913081	standard
7.5636	0.0875682	standard
3.83642	1.0	standard
6.35676	0.053729	standard
6.48751	0.149724	standard
6.61997	0.135366	standard
6.82309	0.166772	standard
6.9357	0.087276	standard
7.36912	0.138463	standard
7.38079	0.135313	standard
7.50418	0.106492	standard
7.51608	0.104298	standard
3.83642	1.0	standard
6.396	0.0602032	standard
6.49477	0.151864	standard
6.59476	0.121922	standard
6.83077	0.159248	standard
6.91872	0.097325	standard
7.38665	0.138553	standard
7.48916	0.113571	standard
3.83642	1.0	standard
6.40878	0.0625757	standard
6.49674	0.152427	standard
6.58583	0.117143	standard
6.83384	0.156308	standard
6.9132	0.101181	standard
7.3927	0.138101	standard
7.48388	0.115742	standard
3.83642	1.0	standard
6.41889	0.0645862	standard
6.49821	0.152719	standard
6.5785	0.114174	standard
6.83642	0.154439	standard
6.9087	0.104418	standard
7.39785	0.138246	standard
7.47975	0.118216	standard
3.83642	1.0	standard
6.4631	0.0747886	standard
6.50299	0.152824	standard
6.5432	0.0988761	standard
6.85058	0.145927	standard
6.88839	0.119014	standard
7.418	0.137316	standard
7.45928	0.126692	standard
3.83642	1.0	standard
6.47727	0.0790516	standard
6.50391	0.15398	standard
6.53071	0.0940462	standard
6.8562	0.143065	standard
6.88167	0.123488	standard
7.42458	0.134519	standard
7.45224	0.131036	standard
3.83642	1.0	standard
6.48421	0.0815215	standard
6.50418	0.153778	standard
6.52436	0.0912002	standard
6.85918	0.141297	standard
6.87831	0.125645	standard
7.4279	0.13478	standard
7.44867	0.131212	standard
3.83642	1.0	standard
6.48837	0.0830864	standard
6.50434	0.153441	standard
6.5204	0.0890913	standard
6.86101	0.138882	standard
6.87636	0.12862	standard
7.42993	0.133512	standard
7.4465	0.133198	standard
3.83642	1.0	standard
6.49105	0.0835494	standard
6.50446	0.152966	standard
6.51782	0.0889613	standard
6.86226	0.136363	standard
6.87503	0.128198	standard
7.43127	0.13185	standard
7.44514	0.135081	standard
3.83642	1.0	standard
6.49303	0.0845754	standard
6.50447	0.154337	standard
6.51593	0.0875603	standard
6.86318	0.136494	standard
6.87411	0.131072	standard
7.4323	0.133498	standard
7.44414	0.133242	standard
3.83642	1.0	standard
6.49383	0.0850994	standard
6.50452	0.155117	standard
6.51524	0.0878133	standard
6.86354	0.135957	standard
6.87366	0.131901	standard
7.43264	0.133533	standard
7.4437	0.133549	standard
3.83642	1.0	standard
6.49452	0.0853324	standard
6.50453	0.153963	standard
6.51455	0.0871584	standard
6.86376	0.135872	standard
6.87334	0.128809	standard
7.43299	0.134058	standard
7.44336	0.134057	standard
3.83642	1.0	standard
6.49561	0.0856953	standard
6.50458	0.153702	standard
6.51346	0.0867274	standard
6.86434	0.132505	standard
6.87285	0.136315	standard
7.43352	0.131298	standard
7.44281	0.131876	standard
3.83642	1.0	standard
6.49611	0.0857373	standard
6.50458	0.152782	standard
6.51306	0.0866673	standard
6.86455	0.134842	standard
6.87264	0.133458	standard
7.43378	0.133701	standard
7.44257	0.13375	standard
3.83642	1.0	standard
6.4965	0.0857723	standard
6.50458	0.151313	standard
6.51256	0.0861914	standard
6.86477	0.131964	standard
6.87239	0.135522	standard
7.43402	0.136193	standard
7.44232	0.135787	standard
3.83642	1.0	standard
6.4973	0.0861784	standard
6.50458	0.157669	standard
6.51187	0.0862204	standard
6.86511	0.131257	standard
6.87206	0.137084	standard
7.43443	0.130829	standard
7.44198	0.136658	standard
3.83642	1.0	standard
6.49839	0.0861633	standard
6.50458	0.153417	standard
6.51078	0.0861933	standard
6.86559	0.134352	standard
6.87151	0.134405	standard
7.43501	0.134012	standard
7.44134	0.134066	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

2-Amino-3-methoxybenzoic-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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