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)

3-(2-Thienyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-5-ol

Simulation outputs:

InChI=1S/C8H6F3NO2S/c9-8(10,11)7(13)4-5(12-14-7)6-2-1-3-15-6/h1-3,13H,4H2/t7-/m0/s1 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.06744
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H6F3NO2S/c9-8(10,11)7(13)4-5(12-14-7)6-2-1-3-15-6/h1-3,13H,4H2/t7-/m0/s1
Note 1 19?20
Note 2 17?18

Sample description:

Compound Type Concentration
3-(2-Thienyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-5-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

16 17 18 19 20
16 7.189 4.63 4.63 0 0
17 0 7.453 0 0 0
18 0 0 7.643 0 0
19 0 0 0 3.524 -21.384
20 0 0 0 0 3.984

Spectra

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

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PPM Amplitude Peak Type
0.856984 standard
1.0 standard
1.0 standard
0.856985 standard
0.494559 standard
0.965851 standard
0.522207 standard
0.991715 standard
0.940093 standard
0.965863 standard
0.965851 standard
0.137822 standard
0.999989 standard
1.0 standard
0.137923 standard
0.172128 standard
0.50813 standard
0.557898 standard
0.828592 standard
0.450797 standard
0.74419 standard
0.455909 standard
0.241512 standard
0.999992 standard
1.0 standard
0.241547 standard
0.226719 standard
0.60361 standard
0.507144 standard
0.822541 standard
0.498428 standard
0.753842 standard
0.549953 standard
0.332466 standard
0.999994 standard
1.0 standard
0.332484 standard
0.268235 standard
0.667776 standard
0.494568 standard
0.829084 standard
0.563655 standard
0.773219 standard
0.613289 standard
0.372143 standard
0.999995 standard
1.0 standard
0.372158 standard
0.285551 standard
0.692888 standard
0.49289 standard
0.838861 standard
0.591188 standard
0.786831 standard
0.638005 standard
0.408147 standard
0.999995 standard
1.0 standard
0.408158 standard
0.30096 standard
0.714657 standard
0.49261 standard
0.855715 standard
0.61866 standard
0.808013 standard
0.663155 standard
0.632046 standard
0.999998 standard
1.0 standard
0.632049 standard
0.39431 standard
0.843637 standard
0.504887 standard
0.918648 standard
0.78385 standard
0.890558 standard
0.81149 standard
0.73521 standard
0.999999 standard
1.0 standard
0.735211 standard
0.436533 standard
0.899896 standard
0.515216 standard
0.951789 standard
0.855513 standard
0.931437 standard
0.875239 standard
0.793611 standard
0.999999 standard
1.0 standard
0.793612 standard
0.460672 standard
0.931611 standard
0.522382 standard
0.970663 standard
0.896405 standard
0.955113 standard
0.911509 standard
0.831017 standard
1.0 standard
1.0 standard
0.831017 standard
0.476609 standard
0.951285 standard
0.52573 standard
0.983635 standard
0.922619 standard
0.969864 standard
0.934852 standard
0.856982 standard
1.0 standard
1.0 standard
0.856982 standard
0.494559 standard
0.965851 standard
0.522208 standard
0.991715 standard
0.940093 standard
0.965863 standard
0.965851 standard
0.876054 standard
1.0 standard
1.0 standard
0.876055 standard
0.501234 standard
0.975176 standard
0.52433 standard
0.999095 standard
0.954427 standard
0.97673 standard
0.976723 standard
0.882792 standard
0.998852 standard
0.998852 standard
0.882792 standard
0.50422 standard
0.978757 standard
0.525838 standard
1.00007 standard
0.958223 standard
0.979118 standard
0.979112 standard
0.887419 standard
0.996379 standard
0.996379 standard
0.887419 standard
0.50565 standard
0.980082 standard
0.52594 standard
1.00007 standard
0.960798 standard
0.980409 standard
0.980404 standard
0.902162 standard
1.0 standard
1.0 standard
0.902162 standard
0.519949 standard
0.989181 standard
0.519949 standard
0.9893 standard
0.989302 standard
0.989282 standard
0.989278 standard
0.907061 standard
1.0 standard
1.0 standard
0.907061 standard
0.521755 standard
0.992132 standard
0.521756 standard
0.99225 standard
0.992251 standard
0.992233 standard
0.99223 standard
0.911495 standard
1.0 standard
1.0 standard
0.911495 standard
0.523915 standard
0.99452 standard
0.52222 standard
0.993791 standard
0.993792 standard
0.993776 standard
0.993773 standard
0.927243 standard
0.995763 standard
0.995763 standard
0.927243 standard
0.525614 standard
0.999975 standard
0.525615 standard
1.00007 standard
1.00007 standard
1.00006 standard
1.00006 standard
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