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)

Gentisaldehyde

Simulation outputs:

InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01742
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H
Note 1 Methanol 3.3104

Sample description:

Compound Type Concentration
Gentisaldehyde Solute 100mM
CD3OD Solvent 100%
TMS Reference 0.05mM
Show/Hide Spin System Matrix

Spin System Matrix

11 12 13 14
11 7.021 8.901 2.548 0
12 0 6.804 0 0
13 0 0 7.042 0
14 0 0 0 9.946

Spectra

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

Help

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PPM Amplitude Peak Type
0.43927 standard
0.523039 standard
0.00761767 standard
0.240985 standard
0.32547 standard
0.157717 standard
0.341299 standard
0.639403 standard
0.378975 standard
1.0 standard
3.1125e-05 standard
0.116454 standard
0.0467825 standard
0.064573 standard
0.80328 standard
0.337455 standard
0.688794 standard
0.6983 standard
0.401009 standard
0.134106 standard
0.0475101 standard
1.0 standard
1.4125e-05 standard
0.162968 standard
0.0998702 standard
0.632298 standard
0.277385 standard
0.577722 standard
0.567014 standard
0.426615 standard
0.212286 standard
0.0622642 standard
1.0 standard
8.125e-06 standard
0.190008 standard
0.0694418 standard
0.0774028 standard
0.535703 standard
0.262116 standard
0.518916 standard
0.501815 standard
0.450648 standard
0.28293 standard
0.0692221 standard
1.0 standard
6.125e-06 standard
0.197538 standard
0.0668181 standard
0.078988 standard
0.500352 standard
0.257187 standard
0.498159 standard
0.48166 standard
0.463635 standard
0.320163 standard
0.0705802 standard
1.0 standard
5.125e-06 standard
0.201599 standard
0.067766 standard
0.0834661 standard
0.471883 standard
0.253212 standard
0.480927 standard
0.464279 standard
0.478651 standard
0.360986 standard
0.0708086 standard
1.0 standard
1.125e-06 standard
0.127055 standard
0.226042 standard
0.140793 standard
0.190362 standard
0.339999 standard
0.204211 standard
0.238721 standard
0.3933 standard
0.446039 standard
0.942457 standard
1.0 standard
1.125e-06 standard
0.0419438 standard
0.317239 standard
0.406069 standard
0.0595623 standard
0.237487 standard
0.357705 standard
0.07681 standard
0.965268 standard
0.264415 standard
1.0 standard
0.0137672 standard
0.417538 standard
0.512113 standard
0.0181672 standard
0.239115 standard
0.338185 standard
0.123155 standard
0.40546 standard
0.675374 standard
0.328602 standard
1.0 standard
0.439276 standard
0.523028 standard
0.00760967 standard
0.24098 standard
0.325446 standard
0.157752 standard
0.34125 standard
0.639333 standard
0.379007 standard
1.0 standard
0.463466 standard
0.529476 standard
0.24238 standard
0.316167 standard
0.178976 standard
0.317163 standard
0.616284 standard
0.407678 standard
1.0 standard
0.468513 standard
0.525559 standard
0.24439 standard
0.309753 standard
0.193207 standard
0.304102 standard
0.604556 standard
0.429332 standard
1.0 standard
0.470331 standard
0.523705 standard
0.244798 standard
0.306773 standard
0.198994 standard
0.299758 standard
0.597031 standard
0.435094 standard
1.0 standard
0.471815 standard
0.521939 standard
0.245354 standard
0.304265 standard
0.203615 standard
0.296032 standard
0.594029 standard
0.439553 standard
1.0 standard
0.47803 standard
0.518678 standard
0.24682 standard
0.300293 standard
0.211431 standard
0.290612 standard
0.58039 standard
0.452091 standard
1.0 standard
0.47933 standard
0.522035 standard
0.246947 standard
0.298193 standard
0.214158 standard
0.288148 standard
0.581314 standard
0.455855 standard
1.0 standard
0.475482 standard
0.521095 standard
0.247154 standard
0.296358 standard
0.216655 standard
0.286046 standard
0.578147 standard
0.454946 standard
1.0 standard
0.476332 standard
0.519445 standard
0.247704 standard
0.293199 standard
0.22175 standard
0.283317 standard
0.572622 standard
0.46554 standard
1.0 standard
0.485463 standard
0.516841 standard
0.249455 standard
0.288913 standard
0.22809 standard
0.27845 standard
0.554095 standard
0.474156 standard
1.0 standard
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