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)

(3-Chlorophenyl)methanol

Simulation outputs:

InChI=1S/C7H7ClO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.16545
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H7ClO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2
Note 1 14,15 missing (saturated?)

Sample description:

Compound Type Concentration
(3-Chlorophenyl)methanol Solute 75uM
DSS Reference 15uM
bis-Tris-d19 Buffer 11mM
NaCl . 150mM
NaN3 . 0.04%.
Na Formate . 200uM
Show/Hide Spin System Matrix

Spin System Matrix

10 11 12 13 14 15
10 7.386 8.205 8.205 0 0 0
11 0 7.37 1.326 1.817 0 0
12 0 0 7.311 1.779 0 0
13 0 0 0 7.426 0 0
14 0 0 0 0 4.238 11.11
15 0 0 0 0 0 4.239

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
0.0771689 standard
0.123184 standard
0.0835845 standard
0.108595 standard
0.160821 standard
0.11225 standard
0.0115413 standard
0.0608671 standard
0.0601091 standard
0.289801 standard
0.383195 standard
0.193021 standard
0.055827 standard
0.304985 standard
0.81743 standard
1.0 standard
1.0 standard
0.0158191 standard
0.963355 standard
1.0 standard
0.0219841 standard
0.0889421 standard
0.810366 standard
0.414157 standard
1.0 standard
0.0248143 standard
0.0940222 standard
0.765798 standard
0.421807 standard
1.0 standard
0.0278051 standard
0.0987604 standard
0.736067 standard
0.415572 standard
1.0 standard
0.0467573 standard
0.0551819 standard
0.0642385 standard
0.118757 standard
0.177736 standard
0.536012 standard
0.163496 standard
0.172289 standard
0.318716 standard
1.0 standard
0.00674013 standard
0.0568889 standard
0.0739496 standard
0.0774281 standard
0.086288 standard
0.110807 standard
0.117394 standard
0.135123 standard
0.132514 standard
0.045884 standard
0.0580233 standard
0.0705947 standard
0.504455 standard
0.166014 standard
0.177223 standard
0.311216 standard
1.0 standard
0.0657826 standard
0.0968844 standard
0.0804565 standard
0.108942 standard
0.137663 standard
0.121 standard
0.0253483 standard
0.0523486 standard
0.0616697 standard
0.472488 standard
0.180395 standard
0.054903 standard
0.30182 standard
1.0 standard
0.0720952 standard
0.113234 standard
0.0812014 standard
0.148807 standard
0.114878 standard
0.0165341 standard
0.0548862 standard
0.0594274 standard
0.433964 standard
0.185967 standard
0.0518144 standard
0.303522 standard
1.0 standard
0.077169 standard
0.123185 standard
0.0835856 standard
0.108596 standard
0.160822 standard
0.112252 standard
0.0115413 standard
0.0608671 standard
0.0601091 standard
0.289806 standard
0.383198 standard
0.193021 standard
0.055827 standard
0.304987 standard
1.0 standard
0.0825666 standard
0.130589 standard
0.0858411 standard
0.167637 standard
0.110516 standard
0.00820281 standard
0.0696059 standard
0.0615052 standard
0.259282 standard
0.310983 standard
0.201662 standard
0.0607497 standard
0.306757 standard
1.0 standard
0.0846824 standard
0.134521 standard
0.0876973 standard
0.170986 standard
0.111627 standard
0.00704405 standard
0.0735891 standard
0.0628806 standard
0.252406 standard
0.272585 standard
0.205499 standard
0.0636988 standard
0.306949 standard
1.00179 standard
0.136474 standard
0.088994 standard
0.17119 standard
0.110517 standard
0.00538167 standard
0.0775503 standard
0.0640055 standard
0.247996 standard
0.170188 standard
0.253581 standard
0.209913 standard
0.0662822 standard
0.308762 standard
1.00225 standard
0.140823 standard
0.0944786 standard
0.172269 standard
0.111047 standard
0.00298845 standard
0.0863696 standard
0.0677657 standard
0.23881 standard
0.153791 standard
0.23294 standard
0.216159 standard
0.0710069 standard
0.309635 standard
1.0 standard
0.142742 standard
0.0953091 standard
0.172503 standard
0.110762 standard
0.0895625 standard
0.0680504 standard
0.236863 standard
0.147485 standard
0.226632 standard
0.221665 standard
0.0733902 standard
0.30994 standard
1.0 standard
0.144556 standard
0.0980024 standard
0.173514 standard
0.111932 standard
0.0933496 standard
0.0695651 standard
0.234585 standard
0.220453 standard
0.224826 standard
0.0755632 standard
0.311259 standard
1.0 standard
0.148522 standard
0.173099 standard
0.107717 standard
0.0767099 standard
0.215402 standard
0.200555 standard
0.241629 standard
0.0857591 standard
0.310911 standard
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