Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

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pKa (R. Williams)

1H NMR (Hans J. Reich)

P-tolualdehyde

Simulation outputs:

InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01713
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3
Note 1 15,16?13,14

Sample description:

Compound Type Concentration
p-tolualdehyde Solute Saturated1
CDCl3 Solvent 100%
TMS Reference 0.5%
Show/Hide Spin System Matrix

Spin System Matrix

10 11 12 15 13 14 16 17
10 2.483 -14.9 -14.9 0 0 0 0 0
11 0 2.483 -14.9 0 0 0 0 0
12 0 0 2.483 0 0 0 0 0
15 0 0 0 7.373 7.5 0 1.545 0
13 0 0 0 0 7.819 1.545 0 0
14 0 0 0 0 0 7.819 7.5 0
16 0 0 0 0 0 0 7.373 0
17 0 0 0 0 0 0 0 10.006

Spectra

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

Help

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PPM Amplitude Peak Type
1.0 standard
0.278855 standard
0.286206 standard
0.286236 standard
0.278991 standard
0.333178 standard
7.125e-06 standard
1.0 standard
0.176757 standard
0.390812 standard
0.390819 standard
0.176771 standard
0.333392 standard
3.125e-06 standard
1.0 standard
0.209124 standard
0.354179 standard
0.354227 standard
0.209231 standard
0.333358 standard
2.125e-06 standard
1.0 standard
0.226883 standard
0.337106 standard
0.337112 standard
0.226855 standard
0.333347 standard
1.125e-06 standard
1.0 standard
0.232915 standard
0.331115 standard
0.331116 standard
0.232918 standard
0.333343 standard
1.125e-06 standard
1.0 standard
0.237776 standard
0.326473 standard
0.326667 standard
0.23779 standard
0.333341 standard
1.0 standard
0.259545 standard
0.305543 standard
0.305064 standard
0.259554 standard
0.333339 standard
1.0 standard
0.268154 standard
0.296843 standard
0.297314 standard
0.267851 standard
0.333322 standard
1.0 standard
0.274106 standard
0.290799 standard
0.291169 standard
0.273374 standard
0.333409 standard
1.0 standard
0.278946 standard
0.286198 standard
0.286198 standard
0.278946 standard
0.33318 standard
1.0 standard
0.281132 standard
0.283687 standard
0.283687 standard
0.281132 standard
0.333345 standard
1.0 standard
0.281871 standard
0.2846 standard
0.282978 standard
0.281899 standard
0.333352 standard
1.0 standard
0.281373 standard
0.28266 standard
0.28266 standard
0.281373 standard
0.33335 standard
1.0 standard
0.281408 standard
0.282626 standard
0.282626 standard
0.281408 standard
0.333336 standard
1.0 standard
0.282204 standard
0.282801 standard
0.282764 standard
0.284317 standard
0.333339 standard
1.0 standard
0.282736 standard
0.28122 standard
0.282978 standard
0.282835 standard
0.333336 standard
1.0 standard
0.283516 standard
0.281777 standard
0.283722 standard
0.283621 standard
0.333313 standard
1.0 standard
0.280985 standard
0.28355 standard
0.28355 standard
0.280985 standard
0.333336 standard
1.0 standard
0.28421 standard
0.281728 standard
0.281728 standard
0.28421 standard
0.33333 standard
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