Guided Ideographic Spin System Model Optimization

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Mixture Simulation

Mol to jpg conversion

Simulation: simulation_1

BMRB entry

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Download simulation data

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Download entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

M-xylene

Simulation outputs:

InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01714
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3
Note 1 16?17
Note 2 lineshapes -aromatic

Sample description:

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

Spin System Matrix

9 10 11 18 16 15 17 12 13 14
9 2.312 -14.9 -14.9 0 0 0 0 0 0 0
10 0 2.312 -14.9 0 0 0 0 0 0 0
11 0 0 2.312 0 0 0 0 0 0 0
18 0 0 0 6.996 1.659 0 1.659 0 0 0
16 0 0 0 0 6.972 7.499 0 0 0 0
15 0 0 0 0 0 7.141 7.499 0 0 0
17 0 0 0 0 0 0 6.972 0 0 0
12 0 0 0 0 0 0 0 2.312 -14.9 -14.9
13 0 0 0 0 0 0 0 0 2.312 -14.9
14 0 0 0 0 0 0 0 0 0 2.312

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
0.0788666 standard
0.0947287 standard
0.0786788 standard
0.031584 standard
0.0490812 standard
0.0232756 standard
1.0 standard
0.286868 standard
1.0 standard
0.245985 standard
0.0461881 standard
0.0112091 standard
1.0 standard
0.23001 standard
0.07339 standard
0.0392591 standard
0.0126231 standard
1.0 standard
0.225915 standard
0.062782 standard
0.0381291 standard
0.0132641 standard
1.0 standard
0.0605931 standard
0.222996 standard
0.055736 standard
0.0376981 standard
0.013889 standard
1.0 standard
0.0724104 standard
0.185707 standard
0.0356863 standard
0.0408736 standard
0.0185075 standard
1.0 standard
0.0764792 standard
0.12471 standard
0.0340969 standard
0.0456121 standard
0.0209928 standard
1.0 standard
0.0780273 standard
0.102293 standard
0.0837311 standard
0.0328849 standard
0.0477576 standard
0.0222852 standard
1.0 standard
0.0788574 standard
0.0947119 standard
0.0786669 standard
0.031581 standard
0.0490792 standard
0.0232746 standard
1.0 standard
0.0795106 standard
0.0915998 standard
0.0770786 standard
0.0307621 standard
0.04954 standard
0.0238317 standard
1.0 standard
0.0801024 standard
0.0899619 standard
0.0756578 standard
0.030204 standard
0.0499117 standard
0.0242184 standard
1.0 standard
0.0801441 standard
0.0891629 standard
0.0753813 standard
0.0299796 standard
0.050071 standard
0.0244013 standard
1.0 standard
0.0804599 standard
0.0888149 standard
0.0753726 standard
0.0297797 standard
0.0501325 standard
0.0245384 standard
1.0 standard
0.080347 standard
0.0874489 standard
0.0749371 standard
0.029452 standard
0.0502731 standard
0.02479 standard
1.0 standard
0.0804401 standard
0.0880263 standard
0.0743866 standard
0.0293039 standard
0.0503291 standard
0.0249023 standard
1.0 standard
0.0806642 standard
0.0870201 standard
0.0744167 standard
0.0291973 standard
0.0504368 standard
0.0249868 standard
1.0 standard
0.0825215 standard
0.087542 standard
0.0747977 standard
0.0289514 standard
0.0504737 standard
0.0251477 standard
1.0 standard
0.0813889 standard
0.086199 standard
0.074353 standard
0.0286715 standard
0.050556 standard
0.0254297 standard
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