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-Methyl-5-(trifluoromethyl)-1H-pyrazole

Simulation outputs:

InChI=1S/C5H5F3N2/c1-3-2-4(10-9-3)5(6,7)8/h2H,1H3,(H,9,10) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02521
Temperature 298 K
pH 7.4
InChI InChI=1S/C5H5F3N2/c1-3-2-4(10-9-3)5(6,7)8/h2H,1H3,(H,9,10)
Note 1 None

Sample description:

Compound Type Concentration
3-Methyl-5-(trifluoromethyl)-1H-pyrazole 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

11 12 13 14
11 2.34 -14.0 -14.0 0
12 0 2.34 -14.0 0
13 0 0 2.34 0
14 0 0 0 6.492

Spectra

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

Help

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PPM Amplitude Peak Type
1.0 standard
0.333151 standard
1.0 standard
0.333339 standard
1.0 standard
0.330694 standard
1.0 standard
0.332813 standard
1.0 standard
0.332674 standard
1.0 standard
0.333285 standard
1.0 standard
0.33415 standard
1.0 standard
0.330784 standard
1.0 standard
0.333333 standard
1.0 standard
0.33332 standard
1.0 standard
0.333186 standard
1.0 standard
0.333241 standard
1.0 standard
0.33332 standard
1.0 standard
0.334076 standard
1.0 standard
0.332901 standard
1.0 standard
0.330353 standard
1.0 standard
0.33333 standard
1.0 standard
0.333328 standard
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