Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

1H NMR (Hans J. Reich)

2-4-5-Trichlorophenoxyacetic-acid

Simulation outputs:

InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13) Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.01897
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)
Note 1 benzene 7.1567

Sample description:

Compound Type Concentration
2,4,5-trichlorophenoxyacetic acid Solute SaturatedmM
benzene Solvent 100%
TMS Reference 10mM
Show/Hide Spin System Matrix

Spin System Matrix

16 15 17 18
16 6.324 0 1.994 1.994
15 0 7.004 0 0
17 0 0 3.654 -12.764
18 0 0 0 3.654

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
0.465653 standard
0.57768 standard
1.0 standard
0.471949 standard
0.583352 standard
1.0 standard
0.469214 standard
0.580556 standard
1.0 standard
0.468206 standard
0.579751 standard
1.0 standard
0.468226 standard
0.579805 standard
1.0 standard
0.467754 standard
0.57915 standard
1.0 standard
0.467136 standard
0.578558 standard
1.00001 standard
0.467023 standard
0.578454 standard
1.0 standard
0.465657 standard
0.57763 standard
1.0 standard
0.46529 standard
0.577612 standard
1.0 standard
0.468816 standard
0.580737 standard
1.0 standard
0.464871 standard
0.574524 standard
1.00002 standard
0.467117 standard
0.576665 standard
1.0001 standard
0.464348 standard
0.57765 standard
1.0 standard
0.464075 standard
0.576046 standard
1.00014 standard
0.463892 standard
0.577283 standard
1.0 standard
0.463634 standard
0.577588 standard
1.0 standard
0.463408 standard
0.576043 standard
1.0 standard
0.471125 standard
0.583916 standard
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