Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

BMRB entry

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pKa (R. Williams)

1H NMR (Hans J. Reich)

2-4-6-Trichlorophenol

Simulation outputs:

InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01207
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
Note 1 ethanol 5.3269,3.5542,1.1109

Sample description:

Compound Type Concentration
2,4,6-trichlorophenol Solute Saturated1
ethanol Solvent 100%
TMS Reference 0.5%
Show/Hide Spin System Matrix

Spin System Matrix

11 12
11 7.24 2.0
12 0 7.24

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
7.125e-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
1.125e-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
1.0 standard
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