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)

4-Hydroxybenzaldehyde

Simulation outputs:

InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.01065
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
Note 1 10,11?12,13

Sample description:

Compound Type Concentration
4-Hydroxybenzaldehyde Solute Saturated1
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 500uM
Show/Hide Spin System Matrix

Spin System Matrix

10 12 13 11 14
10 7.79 8.588 0 0.904 0
12 0 6.899 2.869 0 0
13 0 0 6.899 8.588 0
11 0 0 0 7.79 0
14 0 0 0 0 9.601

Spectra

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

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PPM Amplitude Peak Type
2.125e-06 standard
0.770786 standard
0.784095 standard
0.784097 standard
0.770788 standard
1.0 standard
0.000173125 standard
0.609037 standard
0.941526 standard
0.941651 standard
0.609253 standard
1.0 standard
7.7125e-05 standard
0.664681 standard
0.88785 standard
0.88758 standard
0.664593 standard
1.0 standard
4.3125e-05 standard
0.69238 standard
0.860391 standard
0.860419 standard
0.692992 standard
1.0 standard
3.4125e-05 standard
0.70154 standard
0.851298 standard
0.851327 standard
0.701576 standard
1.0 standard
2.8125e-05 standard
0.709691 standard
0.844419 standard
0.844561 standard
0.709722 standard
1.0 standard
7.125e-06 standard
0.742035 standard
0.810995 standard
0.810958 standard
0.742543 standard
1.0 standard
3.125e-06 standard
0.754116 standard
0.800894 standard
0.800897 standard
0.754119 standard
1.0 standard
2.125e-06 standard
0.770874 standard
0.784189 standard
0.78419 standard
0.770876 standard
1.0 standard
1.125e-06 standard
0.778813 standard
0.78023 standard
0.776301 standard
0.778867 standard
1.0 standard
1.125e-06 standard
0.777948 standard
0.777183 standard
0.777183 standard
0.777948 standard
1.0 standard
1.125e-06 standard
0.771331 standard
0.771331 standard
0.77395 standard
0.775932 standard
1.0 standard
0.77787 standard
0.77787 standard
0.777846 standard
0.774966 standard
1.0 standard
0.775022 standard
0.775023 standard
0.775023 standard
0.775023 standard
1.0 standard
0.774179 standard
0.77418 standard
0.77418 standard
0.77418 standard
1.0 standard
0.782189 standard
0.7726 standard
0.772367 standard
0.772366 standard
1.0 standard
0.775796 standard
0.783736 standard
0.783736 standard
0.775797 standard
1.0 standard
0.781652 standard
0.775368 standard
0.782084 standard
0.782084 standard
1.0 standard
0.776481 standard
0.773917 standard
0.787076 standard
0.776808 standard
1.0 standard
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