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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Download entry NMR-STAR

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External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Pyridoxine

Simulation outputs:

InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.01200
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
Note 1 17,18?19,20

Sample description:

Compound Type Concentration
Pyridoxine Solute 100mM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 500uM
Show/Hide Spin System Matrix

Spin System Matrix

13 14 15 16 17 18 19 20
13 2.45 -14.9 -14.9 0 0 0 0 0
14 0 2.45 -14.9 0 0 0 0 0
15 0 0 2.45 0 0 0 0 0
16 0 0 0 7.637 0 0 0 0
17 0 0 0 0 4.811 -12.4 0 0
18 0 0 0 0 0 4.811 0 0
19 0 0 0 0 0 0 4.728 -12.4
20 0 0 0 0 0 0 0 4.728

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
0.667298 standard
0.667424 standard
0.333137 standard
1.0 standard
0.723116 standard
0.723379 standard
0.332809 standard
1.0 standard
0.692809 standard
0.692646 standard
0.333269 standard
1.0 standard
0.681309 standard
0.681605 standard
0.333259 standard
1.0 standard
0.678413 standard
0.678415 standard
0.332975 standard
1.0 standard
0.676059 standard
0.675941 standard
0.332865 standard
1.0 standard
0.668925 standard
0.668689 standard
0.332957 standard
1.0 standard
0.667649 standard
0.667513 standard
0.333176 standard
1.0 standard
0.667027 standard
0.666937 standard
0.333166 standard
1.0 standard
0.667016 standard
0.666943 standard
0.333435 standard
1.0 standard
0.666875 standard
0.667048 standard
0.333256 standard
1.0 standard
0.66658 standard
0.666676 standard
0.333145 standard
1.0 standard
0.666994 standard
0.666848 standard
0.333434 standard
1.0 standard
0.666987 standard
0.666782 standard
0.333132 standard
1.0 standard
0.667234 standard
0.667119 standard
0.333327 standard
1.0 standard
0.666422 standard
0.666945 standard
0.333099 standard
1.0 standard
0.666537 standard
0.666741 standard
0.333082 standard
1.0 standard
0.666441 standard
0.666692 standard
0.332995 standard
1.0 standard
0.666459 standard
0.666655 standard
0.333139 standard
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