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-(Trifluoromethoxy)benzoic acid

Simulation outputs:

InChI=1S/C8H5F3O3/c9-8(10,11)14-6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.05245
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H5F3O3/c9-8(10,11)14-6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)
Note 1 15,17?16,18

Sample description:

Compound Type Concentration
2-(Trifluoromethoxy)benzoic acid 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
15 7.482 7.748 7.361 0
16 0 7.398 0 7.361
17 0 0 7.372 0
18 0 0 0 7.53

Spectra

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

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PPM Amplitude Peak Type
0.791374 standard
1.00038 standard
0.420516 standard
0.844919 standard
0.568381 standard
0.576834 standard
0.823777 standard
0.349085 standard
0.964001 standard
0.798592 standard
0.0163721 standard
1.0 standard
0.0207481 standard
0.038191 standard
0.144151 standard
0.851402 standard
1.0 standard
0.137716 standard
0.0476821 standard
0.063677 standard
0.192655 standard
0.798319 standard
1.0 standard
0.663686 standard
0.177817 standard
0.178829 standard
0.0927041 standard
0.0790663 standard
0.206074 standard
0.841377 standard
1.0 standard
0.735862 standard
0.1935 standard
0.197982 standard
0.123587 standard
0.0949707 standard
0.228537 standard
0.887513 standard
1.0 standard
0.798756 standard
0.218561 standard
0.157518 standard
0.392603 standard
1.00001 standard
0.556559 standard
0.587657 standard
0.395061 standard
0.714318 standard
0.398088 standard
0.632274 standard
0.362298 standard
1.0 standard
0.770466 standard
0.621212 standard
0.63427 standard
0.680929 standard
0.353308 standard
0.937247 standard
0.643853 standard
0.648498 standard
1.00009 standard
0.723167 standard
0.545607 standard
0.556092 standard
0.694393 standard
0.280733 standard
0.862193 standard
0.660361 standard
0.691866 standard
1.00006 standard
0.74705 standard
0.52947 standard
0.53343 standard
0.727032 standard
0.301466 standard
0.863299 standard
0.699666 standard
0.791371 standard
1.00038 standard
0.420516 standard
0.844918 standard
0.568382 standard
0.576835 standard
0.823776 standard
0.349083 standard
0.964 standard
0.798589 standard
0.825613 standard
1.00114 standard
0.405134 standard
0.860933 standard
0.563886 standard
0.575101 standard
0.864926 standard
0.376542 standard
0.981971 standard
0.843774 standard
0.831718 standard
1.0 standard
0.403465 standard
0.864064 standard
0.561355 standard
0.567219 standard
0.867817 standard
0.381681 standard
0.977123 standard
0.847185 standard
0.852296 standard
1.00032 standard
0.408395 standard
0.877275 standard
0.562561 standard
0.567447 standard
0.88343 standard
0.391014 standard
0.985002 standard
0.862823 standard
0.865763 standard
1.00173 standard
0.414456 standard
0.889634 standard
0.556201 standard
0.561187 standard
0.885076 standard
0.401755 standard
0.986938 standard
0.87434 standard
0.872515 standard
1.00193 standard
0.418912 standard
0.898947 standard
0.55424 standard
0.559007 standard
0.894952 standard
0.407259 standard
0.988765 standard
0.883237 standard
0.877141 standard
1.0 standard
0.41962 standard
0.894109 standard
0.548666 standard
0.553183 standard
0.890527 standard
0.409306 standard
0.985794 standard
0.885577 standard
0.90471 standard
1.0 standard
0.437798 standard
0.913557 standard
0.541075 standard
0.544662 standard
0.911458 standard
0.431531 standard
0.989968 standard
0.911597 standard
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