Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

BMRB entry

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pKa (R. Williams)

1H NMR (Hans J. Reich)

3-4-Dihydroxybenzoic-acid

Simulation outputs:

InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.03348
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
Note 1 14 smaller than expected

Sample description:

Compound Type Concentration
3-4-Dihydroxybenzoic-acid Solute 100uM
Show/Hide Spin System Matrix

Spin System Matrix

12 13 14
12 7.378 8.268 2.084
13 0 6.928 0
14 0 0 7.418

Spectra

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

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PPM Amplitude Peak Type
0.760808 standard
0.816657 standard
0.466127 standard
0.526094 standard
0.43005 standard
0.504639 standard
1.00008 standard
0.865689 standard
3.2125e-05 standard
0.377187 standard
0.180779 standard
0.939857 standard
0.555504 standard
0.856995 standard
1.0 standard
0.976593 standard
1.2125e-05 standard
0.36718 standard
0.138874 standard
0.675346 standard
0.419388 standard
0.619164 standard
0.793738 standard
1.0 standard
5.125e-06 standard
0.299839 standard
0.473201 standard
0.3166 standard
0.450028 standard
1.00001 standard
4.125e-06 standard
0.28022 standard
0.418515 standard
0.292481 standard
0.40919 standard
1.00001 standard
3.125e-06 standard
0.27161 standard
0.386402 standard
0.277587 standard
0.382554 standard
1.0 standard
1.125e-06 standard
0.569505 standard
0.679442 standard
0.381782 standard
0.476939 standard
0.661573 standard
1.00005 standard
0.629253 standard
1.125e-06 standard
0.694038 standard
0.778885 standard
0.437293 standard
0.520047 standard
0.373296 standard
0.525604 standard
1.00005 standard
0.770622 standard
0.738613 standard
0.8067 standard
0.458095 standard
0.527427 standard
0.407882 standard
0.508859 standard
1.0 standard
0.830017 standard
0.760886 standard
0.816723 standard
0.466121 standard
0.526086 standard
0.430054 standard
0.504633 standard
1.00008 standard
0.865701 standard
0.779023 standard
0.827213 standard
0.474848 standard
0.527905 standard
0.446286 standard
0.505482 standard
1.00045 standard
0.887979 standard
0.786883 standard
0.82786 standard
0.477544 standard
0.524719 standard
0.454366 standard
0.502907 standard
1.0 standard
0.903958 standard
0.79117 standard
0.829574 standard
0.479544 standard
0.524429 standard
0.458509 standard
0.502973 standard
1.00002 standard
0.910325 standard
0.793039 standard
0.829086 standard
0.476095 standard
0.519598 standard
0.457357 standard
0.498586 standard
1.00003 standard
0.916506 standard
0.79816 standard
0.830359 standard
0.484786 standard
0.52367 standard
0.46864 standard
0.503492 standard
1.00015 standard
0.926077 standard
0.818429 standard
0.818429 standard
0.476766 standard
0.514357 standard
0.479808 standard
0.512928 standard
1.00031 standard
0.929519 standard
0.82107 standard
0.821071 standard
0.478016 standard
0.514109 standard
0.481089 standard
0.51247 standard
1.00048 standard
0.932935 standard
0.822961 standard
0.822962 standard
0.481108 standard
0.514738 standard
0.484721 standard
0.512282 standard
1.00081 standard
0.939538 standard
0.840764 standard
0.840764 standard
0.49392 standard
0.524126 standard
0.489959 standard
0.512722 standard
1.00283 standard
0.948578 standard
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