Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

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2,5-Dichlorothiophene-3-sulfonamide

Simulation outputs:

InChI=1S/C4H3Cl2NO2S2/c5-3-1-2(4(6)10-3)11(7,8)9/h1H,(H2,7,8,9) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.01379
Temperature 298 K
pH 7.4
InChI InChI=1S/C4H3Cl2NO2S2/c5-3-1-2(4(6)10-3)11(7,8)9/h1H,(H2,7,8,9)
Note 1 large contaminant 3.53.3,63

Sample description:

Compound Type Concentration
2,5-Dichlorothiophene-3-sulfonamide Solute 75uM
DSS Reference 15uM
bis-Tris-d19 Buffer 11mM
NaCl . 150mM
NaN3 . 0.04%.
Na Formate . 200uM
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Spin System Matrix

12
12 7.256

Spectra

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

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PPM Amplitude Peak Type
1.0 standard
1.0 standard
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