Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

1H NMR (Hans J. Reich)

2-{[4-(Trifluoromethyl)-2-pyridyl]oxy}ethan-1-ol

Simulation outputs:

InChI=1S/C8H8F3NO2/c9-8(10,11)6-1-2-12-7(5-6)14-4-3-13/h1-2,5,13H,3-4H2 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02548
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H8F3NO2/c9-8(10,11)6-1-2-12-7(5-6)14-4-3-13/h1-2,5,13H,3-4H2
Note 1 17,18 weak intensity (saturated?)

Sample description:

Compound Type Concentration
2-{[4-(Trifluoromethyl)-2-pyridyl]oxy}ethan-1-ol 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

15 16 17 18 19 20 21
15 7.325 5.998 0 0 0 0 1.594
16 0 8.306 0 0 0 0 0
17 0 0 4.402 -14.0 4.539 4.539 0
18 0 0 0 4.402 4.539 4.539 0
19 0 0 0 0 3.952 -14.0 0
20 0 0 0 0 0 3.952 0
21 0 0 0 0 0 0 7.23

Spectra

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

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PPM Amplitude Peak Type
0.552399 standard
1.00034 standard
0.5656 standard
0.566067 standard
0.998721 standard
0.551218 standard
0.708516 standard
0.38226 standard
0.384221 standard
0.482633 standard
0.482952 standard
0.302871 standard
0.705851 standard
0.657828 standard
0.657558 standard
0.705591 standard
0.302896 standard
1.0 standard
0.413193 standard
0.416975 standard
0.320431 standard
0.430641 standard
0.953367 standard
0.735355 standard
0.735586 standard
0.952972 standard
0.430521 standard
1.0 standard
0.476262 standard
0.531058 standard
0.447629 standard
0.471422 standard
1.0 standard
0.702513 standard
0.703094 standard
0.999724 standard
0.471188 standard
0.848521 standard
0.535936 standard
0.460159 standard
0.534079 standard
0.469263 standard
0.479077 standard
1.0 standard
0.682177 standard
0.682466 standard
0.999817 standard
0.478829 standard
0.810457 standard
0.478722 standard
0.448739 standard
0.527405 standard
0.469271 standard
0.485177 standard
1.0 standard
0.666784 standard
0.667371 standard
0.999664 standard
0.484882 standard
0.787513 standard
0.446994 standard
0.439202 standard
0.521705 standard
0.469172 standard
0.518061 standard
1.00001 standard
0.607131 standard
0.607536 standard
0.999142 standard
0.517708 standard
0.727316 standard
0.388162 standard
0.403415 standard
0.496819 standard
0.473857 standard
0.531128 standard
1.00001 standard
0.589927 standard
0.590516 standard
0.999154 standard
0.530587 standard
0.718086 standard
0.387922 standard
0.391085 standard
0.485638 standard
0.481439 standard
0.537691 standard
1.00002 standard
0.581467 standard
0.582601 standard
0.999724 standard
0.536578 standard
0.71568 standard
0.385741 standard
0.388646 standard
0.483063 standard
0.483062 standard
0.549683 standard
1.00021 standard
0.57677 standard
0.577733 standard
0.999506 standard
0.548772 standard
0.712676 standard
0.384613 standard
0.386954 standard
0.481396 standard
0.481921 standard
0.552343 standard
1.00034 standard
0.565542 standard
0.566009 standard
0.998721 standard
0.551161 standard
0.709117 standard
0.383164 standard
0.384248 standard
0.482891 standard
0.482896 standard
0.5533 standard
1.00011 standard
0.564726 standard
0.566696 standard
1.00003 standard
0.551355 standard
0.710884 standard
0.384928 standard
0.385659 standard
0.482731 standard
0.483055 standard
0.559021 standard
1.0 standard
0.559021 standard
0.558758 standard
0.999452 standard
0.558758 standard
0.716904 standard
0.380964 standard
0.388223 standard
0.482665 standard
0.482666 standard
0.55963 standard
1.0 standard
0.557815 standard
0.559329 standard
0.999361 standard
0.558152 standard
0.711589 standard
0.377866 standard
0.385952 standard
0.481928 standard
0.482033 standard
0.559612 standard
1.0 standard
0.558325 standard
0.560041 standard
0.999189 standard
0.55794 standard
0.725187 standard
0.383751 standard
0.38374 standard
0.48209 standard
0.482216 standard
0.559626 standard
1.0 standard
0.557401 standard
0.559198 standard
0.999095 standard
0.557879 standard
0.708993 standard
0.38382 standard
0.383753 standard
0.482018 standard
0.48196 standard
0.559369 standard
1.0 standard
0.557997 standard
0.5599 standard
0.998996 standard
0.557521 standard
0.711649 standard
0.385505 standard
0.376595 standard
0.482538 standard
0.482539 standard
0.559884 standard
1.0 standard
0.556673 standard
0.557329 standard
0.99713 standard
0.557329 standard
0.693954 standard
0.388984 standard
0.377324 standard
0.482574 standard
0.482732 standard
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