Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

BMRB entry

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Download entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

2-Amino-3-methoxybenzoic-acid

Simulation outputs:

InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11) 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

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PPM Amplitude Peak Type
1.0 standard
0.0830874 standard
0.153442 standard
0.0894882 standard
0.13891 standard
0.128943 standard
0.133536 standard
0.133536 standard
1.0 standard
0.0434382 standard
0.141376 standard
0.165633 standard
0.15799 standard
0.183474 standard
0.0728563 standard
0.1387 standard
0.128457 standard
0.0913081 standard
0.0875682 standard
1.0 standard
0.053729 standard
0.149724 standard
0.135366 standard
0.166772 standard
0.087276 standard
0.138463 standard
0.135313 standard
0.106492 standard
0.104298 standard
1.0 standard
0.0602032 standard
0.151864 standard
0.121922 standard
0.159248 standard
0.097325 standard
0.138553 standard
0.113571 standard
1.0 standard
0.0625757 standard
0.152427 standard
0.117143 standard
0.156308 standard
0.101181 standard
0.138101 standard
0.115742 standard
1.0 standard
0.0645862 standard
0.152719 standard
0.114174 standard
0.154439 standard
0.104418 standard
0.138246 standard
0.118216 standard
1.0 standard
0.0747886 standard
0.152824 standard
0.0988761 standard
0.145927 standard
0.119014 standard
0.137316 standard
0.126692 standard
1.0 standard
0.0790516 standard
0.15398 standard
0.0940462 standard
0.143065 standard
0.123488 standard
0.134519 standard
0.131036 standard
1.0 standard
0.0815215 standard
0.153778 standard
0.0912002 standard
0.141297 standard
0.125645 standard
0.13478 standard
0.131212 standard
1.0 standard
0.0830864 standard
0.153441 standard
0.0890913 standard
0.138882 standard
0.12862 standard
0.133512 standard
0.133198 standard
1.0 standard
0.0835494 standard
0.152966 standard
0.0889613 standard
0.136363 standard
0.128198 standard
0.13185 standard
0.135081 standard
1.0 standard
0.0845754 standard
0.154337 standard
0.0875603 standard
0.136494 standard
0.131072 standard
0.133498 standard
0.133242 standard
1.0 standard
0.0850994 standard
0.155117 standard
0.0878133 standard
0.135957 standard
0.131901 standard
0.133533 standard
0.133549 standard
1.0 standard
0.0853324 standard
0.153963 standard
0.0871584 standard
0.135872 standard
0.128809 standard
0.134058 standard
0.134057 standard
1.0 standard
0.0856953 standard
0.153702 standard
0.0867274 standard
0.132505 standard
0.136315 standard
0.131298 standard
0.131876 standard
1.0 standard
0.0857373 standard
0.152782 standard
0.0866673 standard
0.134842 standard
0.133458 standard
0.133701 standard
0.13375 standard
1.0 standard
0.0857723 standard
0.151313 standard
0.0861914 standard
0.131964 standard
0.135522 standard
0.136193 standard
0.135787 standard
1.0 standard
0.0861784 standard
0.157669 standard
0.0862204 standard
0.131257 standard
0.137084 standard
0.130829 standard
0.136658 standard
1.0 standard
0.0861633 standard
0.153417 standard
0.0861933 standard
0.134352 standard
0.134405 standard
0.134012 standard
0.134066 standard
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