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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NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

2-Amino-6-chloropurine

Simulation outputs:

InChI=1S/C5H4ClN5/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H3,7,8,9,10,11) Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.02650
Temperature 298 K
pH 7.4
InChI InChI=1S/C5H4ClN5/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H3,7,8,9,10,11)
Note 1 peak at 6.78 may be N-H (DMSO solvent)

Sample description:

Compound Type Concentration
2-Amino-6-chloropurine Solute 100mM
DMSO Solvent 100%
TMS Reference 0.05mM
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Spin System Matrix

12
12 8.113

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
2.0125e-05 standard
1.0 standard
9.125e-06 standard
1.0 standard
5.125e-06 standard
1.0 standard
4.125e-06 standard
1.0 standard
3.125e-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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