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)

4-Cyano-5-methylsulfanylthiophene-2-carboxylic acid

Simulation outputs:

InChI=1S/C7H5NO2S2/c1-11-7-4(3-8)2-5(12-7)6(9)10/h2H,1H3,(H,9,10) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.11792
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H5NO2S2/c1-11-7-4(3-8)2-5(12-7)6(9)10/h2H,1H3,(H,9,10)
Note 1 large contaminant 3.53,3.63

Sample description:

Compound Type Concentration
4-Cyano-5-methylsulfanylthiophene-2-carboxylic 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

13 14 15 16
13 2.703 7.73 -14.0 0
14 0 2.704 7.73 0
15 0 0 2.703 0
16 0 0 0 8.165

Spectra

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

Help

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PPM Amplitude Peak Type
1.00002 standard
0.335732 standard
1.0 standard
0.33333 standard
1.0 standard
0.333352 standard
1.0 standard
0.333374 standard
1.0 standard
0.333387 standard
1.0 standard
0.3334 standard
1.0 standard
0.333608 standard
1.00001 standard
0.33395 standard
1.00001 standard
0.334422 standard
1.00001 standard
0.335018 standard
1.00002 standard
0.335732 standard
1.00002 standard
0.336554 standard
1.00002 standard
0.337003 standard
1.00002 standard
0.337476 standard
1.00002 standard
0.338488 standard
1.00002 standard
0.339025 standard
1.00002 standard
0.33958 standard
1.00001 standard
0.343234 standard
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