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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Download entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

1-2-4-Trichlorobenzene

Simulation outputs:

InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01726
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H
Note 1 CHCl3 7.2623
Note 2 H2O?? 1.5595

Sample description:

Compound Type Concentration
1,2,4-Trichlorobenzene Solute 100mM
CDCl3 Solvent 100%
TMS Reference 0.05mM
Show/Hide Spin System Matrix

Spin System Matrix

10 11 12
10 7.195 8.798 2.123
11 0 7.377 0
12 0 0 7.468

Spectra

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

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PPM Amplitude Peak Type
0.437122 standard
0.438006 standard
0.530602 standard
0.530091 standard
1.0 standard
0.825968 standard
0.960001 standard
0.959977 standard
8.125e-06 standard
0.0803811 standard
0.0817041 standard
0.531469 standard
0.7665 standard
1.0 standard
0.680424 standard
0.554534 standard
0.176341 standard
4.125e-06 standard
0.128394 standard
0.11904 standard
0.403802 standard
0.313951 standard
0.648537 standard
1.00001 standard
0.772053 standard
0.571334 standard
0.552782 standard
2.125e-06 standard
0.168199 standard
0.183637 standard
0.486049 standard
0.600265 standard
1.00001 standard
0.860093 standard
0.644007 standard
2.125e-06 standard
0.187599 standard
0.20538 standard
0.491836 standard
0.587186 standard
1.00006 standard
0.436625 standard
0.799989 standard
0.668622 standard
1.125e-06 standard
0.204997 standard
0.224208 standard
0.494785 standard
0.578543 standard
1.00003 standard
0.431833 standard
0.799564 standard
0.690402 standard
0.320249 standard
0.341082 standard
0.508513 standard
0.548203 standard
1.00036 standard
0.624459 standard
0.885503 standard
0.824579 standard
0.376919 standard
0.394592 standard
0.516219 standard
0.541288 standard
1.0 standard
0.72784 standard
0.930504 standard
0.888184 standard
0.417675 standard
0.418037 standard
0.520689 standard
0.538735 standard
1.0 standard
0.788258 standard
0.95017 standard
0.932613 standard
0.437153 standard
0.43806 standard
0.52938 standard
0.528819 standard
1.0 standard
0.826017 standard
0.959999 standard
0.959975 standard
0.452157 standard
0.453265 standard
0.530791 standard
0.529959 standard
1.0 standard
0.852656 standard
0.971749 standard
0.974927 standard
0.462451 standard
0.463756 standard
0.529252 standard
0.52814 standard
1.0 standard
0.872252 standard
0.983372 standard
0.983364 standard
0.465003 standard
0.466443 standard
0.529227 standard
0.528021 standard
1.0 standard
0.880213 standard
0.987358 standard
0.987351 standard
0.469 standard
0.470454 standard
0.529598 standard
0.528358 standard
1.0 standard
0.887241 standard
0.991746 standard
0.99174 standard
0.475201 standard
0.476729 standard
0.531911 standard
0.530634 standard
1.0 standard
0.899104 standard
0.997939 standard
0.997934 standard
0.476566 standard
0.478137 standard
0.530591 standard
0.529267 standard
0.998389 standard
0.902673 standard
1.00016 standard
0.991715 standard
0.476674 standard
0.478283 standard
0.525813 standard
0.524377 standard
0.994384 standard
0.903604 standard
1.00018 standard
1.00017 standard
0.482303 standard
0.483879 standard
0.524779 standard
0.523278 standard
0.992214 standard
0.909492 standard
0.988699 standard
1.00016 standard
0.484406 standard
0.486007 standard
0.522761 standard
0.521286 standard
0.982836 standard
0.913027 standard
1.00019 standard
1.00019 standard
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