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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NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

1-Hydroxy-2-naphthoic-acid

Simulation outputs:

InChI=1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14) Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01046
Temperature 298 K
pH 7.4
InChI InChI=1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14)
Note 1 16,18?15,17
Note 2 ethanol 5.3647,3.5612,1.1154

Sample description:

Compound Type Concentration
1-hydroxy-2-naphthoic acid Solute Saturated1
ethanol Solvent 100%
TMS Reference 0.5%
Show/Hide Spin System Matrix

Spin System Matrix

15 16 17 18 19 20
15 7.482 7.161 0 8.566 0 0
16 0 7.575 7.49 0 0 0
17 0 0 7.77 0 0 0
18 0 0 0 8.352 0 0
19 0 0 0 0 7.273 8.548
20 0 0 0 0 0 7.786

Spectra

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

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PPM Amplitude Peak Type
2.125e-06 standard
0.494364 standard
0.525604 standard
0.239356 standard
0.444931 standard
0.313605 standard
0.298563 standard
0.511163 standard
0.260933 standard
0.580822 standard
1.00002 standard
0.518037 standard
0.50972 standard
0.509543 standard
0.000145125 standard
0.225976 standard
0.598192 standard
0.82394 standard
1.0 standard
0.305458 standard
0.272798 standard
0.193472 standard
0.18849 standard
8.1125e-05 standard
0.309359 standard
0.580849 standard
0.405569 standard
0.739624 standard
1.0 standard
0.438534 standard
0.336123 standard
0.26011 standard
5.0125e-05 standard
0.360186 standard
0.545445 standard
0.387169 standard
0.534715 standard
0.618073 standard
0.355689 standard
1.0 standard
0.506722 standard
0.381122 standard
0.312254 standard
4.1125e-05 standard
0.37415 standard
0.535018 standard
0.169784 standard
0.381837 standard
0.563355 standard
0.516538 standard
0.567782 standard
0.286917 standard
1.0 standard
0.518917 standard
0.396173 standard
0.331604 standard
3.3125e-05 standard
0.385636 standard
0.529612 standard
0.15984 standard
0.383205 standard
0.59314 standard
0.534996 standard
0.260905 standard
1.0 standard
0.526038 standard
0.411256 standard
0.350241 standard
1.2125e-05 standard
0.585194 standard
0.681293 standard
0.24302 standard
0.544691 standard
0.536172 standard
0.478422 standard
0.631775 standard
0.313173 standard
0.992975 standard
1.00001 standard
0.700137 standard
0.692499 standard
0.652057 standard
0.597847 standard
6.125e-06 standard
0.673689 standard
0.745659 standard
0.298558 standard
0.615841 standard
0.496336 standard
0.449997 standard
0.709418 standard
0.355054 standard
0.911902 standard
1.00004 standard
0.872505 standard
0.744425 standard
0.729709 standard
0.68738 standard
3.125e-06 standard
0.561452 standard
0.606007 standard
0.259513 standard
0.508196 standard
0.380226 standard
0.351354 standard
0.584674 standard
0.295798 standard
0.692598 standard
1.00004 standard
0.599764 standard
0.596646 standard
0.570226 standard
2.125e-06 standard
0.494367 standard
0.525599 standard
0.239354 standard
0.444895 standard
0.313582 standard
0.298543 standard
0.511157 standard
0.260924 standard
0.580791 standard
1.00002 standard
0.518027 standard
0.509719 standard
0.509542 standard
1.125e-06 standard
0.628004 standard
0.66092 standard
0.30876 standard
0.562275 standard
0.386554 standard
0.371618 standard
0.645908 standard
0.332178 standard
0.715879 standard
1.00003 standard
0.650368 standard
0.644206 standard
0.644157 standard
1.125e-06 standard
0.791963 standard
0.827412 standard
0.393579 standard
0.708249 standard
0.477281 standard
0.461814 standard
0.812456 standard
0.419623 standard
0.884371 standard
0.95806 standard
1.0 standard
0.813949 standard
0.809347 standard
0.809344 standard
1.125e-06 standard
0.83519 standard
0.870046 standard
0.417148 standard
0.74774 standard
0.499011 standard
0.484058 standard
0.854727 standard
0.442983 standard
0.924968 standard
0.955695 standard
1.0 standard
0.85579 standard
0.852309 standard
0.852305 standard
1.125e-06 standard
0.866396 standard
0.900215 standard
0.434182 standard
0.772908 standard
0.5137 standard
0.499497 standard
0.885532 standard
0.459235 standard
0.95235 standard
0.955535 standard
1.00034 standard
0.885621 standard
0.882715 standard
0.882277 standard
1.125e-06 standard
0.933527 standard
0.933547 standard
0.462411 standard
0.817611 standard
0.53777 standard
0.524835 standard
0.936822 standard
0.487677 standard
0.997385 standard
0.972892 standard
1.00006 standard
0.950165 standard
0.932936 standard
0.932352 standard
1.125e-06 standard
0.939091 standard
0.939109 standard
0.467455 standard
0.818978 standard
0.538825 standard
0.52701 standard
0.942452 standard
0.491408 standard
1.00015 standard
0.969862 standard
0.995187 standard
0.954313 standard
0.938892 standard
0.93889 standard
1.125e-06 standard
0.942382 standard
0.942398 standard
0.469688 standard
0.825172 standard
0.538797 standard
0.527348 standard
0.944455 standard
0.493789 standard
1.00014 standard
0.965883 standard
0.989916 standard
0.956481 standard
0.941387 standard
0.941385 standard
1.125e-06 standard
0.947974 standard
0.947986 standard
0.476384 standard
0.833874 standard
0.537945 standard
0.529237 standard
0.950888 standard
0.497999 standard
1.00032 standard
0.962225 standard
0.981963 standard
0.958948 standard
0.946918 standard
0.946918 standard
0.954502 standard
0.95451 standard
0.482966 standard
0.831833 standard
0.537311 standard
0.529419 standard
0.960971 standard
0.502758 standard
1.00013 standard
0.960284 standard
0.976175 standard
0.963572 standard
0.95332 standard
0.95332 standard
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