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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External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

4-Chlorobenzaldehyde

Simulation outputs:

InChI=1S/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.02743
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H
Note 1 35Cl/37Cl isotope effects 12,13 - poor fit

Sample description:

Compound Type Concentration
4-chlorobenzaldehyde Solute 100mM
benzene Solvent 100%
TMS Reference 0.05mM
Show/Hide Spin System Matrix

Spin System Matrix

12 10 11 13 14
12 7.163 7.659 0 1.95 0
10 0 6.9 1.95 0 0
11 0 0 6.9 7.659 0
13 0 0 0 7.163 0
14 0 0 0 0 9.422

Spectra

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

Help

To zoom into a region, draw a box around it.
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PPM Amplitude Peak Type
1.125e-06 standard
0.777184 standard
0.893144 standard
0.893083 standard
0.779008 standard
1.0 standard
5.9125e-05 standard
0.255273 standard
0.999996 standard
1.0 standard
0.255366 standard
0.72034 standard
3.0125e-05 standard
0.40119 standard
1.0 standard
0.999494 standard
0.401311 standard
0.832775 standard
1.8125e-05 standard
0.504243 standard
1.0 standard
0.999906 standard
0.503988 standard
0.898628 standard
1.5125e-05 standard
0.544182 standard
0.999891 standard
1.00002 standard
0.54419 standard
0.923397 standard
1.2125e-05 standard
0.575447 standard
0.999999 standard
1.0 standard
0.575452 standard
0.944187 standard
3.125e-06 standard
0.721141 standard
0.947305 standard
0.947304 standard
0.721029 standard
1.0 standard
1.125e-06 standard
0.759116 standard
0.910921 standard
0.911837 standard
0.759187 standard
1.0 standard
1.125e-06 standard
0.777208 standard
0.893207 standard
0.893146 standard
0.779032 standard
1.0 standard
1.125e-06 standard
0.788279 standard
0.880655 standard
0.880535 standard
0.789658 standard
1.0 standard
0.796284 standard
0.874054 standard
0.874495 standard
0.796293 standard
1.0 standard
0.803289 standard
0.870418 standard
0.870418 standard
0.803289 standard
1.0 standard
0.803739 standard
0.866789 standard
0.866684 standard
0.807792 standard
1.0 standard
0.804997 standard
0.863609 standard
0.868003 standard
0.804759 standard
1.0 standard
0.812789 standard
0.86513 standard
0.864833 standard
0.80753 standard
1.0 standard
0.809498 standard
0.858798 standard
0.858662 standard
0.814661 standard
1.0 standard
0.812163 standard
0.858425 standard
0.859124 standard
0.812177 standard
1.0 standard
0.832348 standard
0.840402 standard
0.840039 standard
0.825737 standard
1.0 standard
0.825612 standard
0.838621 standard
0.845181 standard
0.833135 standard
1.0 standard
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