Guided Ideographic Spin System Model Optimization

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Mixture Simulation

Mol to jpg conversion

Simulation: simulation_1

BMRB entry

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pKa (R. Williams)

1H NMR (Hans J. Reich)

Xanthine

Simulation outputs:

InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.00269
Temperature 298 K
pH 7.4
InChI InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
pKa 0.8
pKa 7.4
pKa 11.1
Note 1 None

Sample description:

Compound Type Concentration
Xanthine Solute Saturated1
D2O Solvent 100%
DSS Reference 500uM
Show/Hide Spin System Matrix

Spin System Matrix

12
12 7.716

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
1.3125e-05 standard
1.0 standard
6.125e-06 standard
1.0 standard
3.125e-06 standard
1.0 standard
3.125e-06 standard
1.0 standard
2.125e-06 standard
1.0 standard
1.125e-06 standard
1.0 standard
1.0 standard
1.0 standard
1.0 standard
1.0 standard
1.0 standard
1.0 standard
1.0 standard
1.0 standard
1.0 standard
1.0 standard
1.0 standard
1.0 standard
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