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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Download entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

M-toluic-acid

Simulation outputs:

InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10) Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.01514
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)
Note 1 15?16

Sample description:

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

Spin System Matrix

11 12 13 15 14 16 17
11 2.425 -14.9 -14.9 0 0 0 0
12 0 2.425 -14.9 0 0 0 0
13 0 0 2.425 0 0 0 0
15 0 0 0 7.426 7.382 0 1.764
14 0 0 0 0 7.367 8.177 0
16 0 0 0 0 0 7.928 2.078
17 0 0 0 0 0 0 7.941

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
0.0522942 standard
0.142539 standard
0.110726 standard
0.140953 standard
0.140479 standard
0.0823858 standard
0.0935534 standard
0.125137 standard
0.329558 standard
1.0 standard
0.0159521 standard
0.105539 standard
0.342123 standard
0.0404961 standard
0.271254 standard
1.0 standard
0.0201421 standard
0.110814 standard
0.168087 standard
0.336026 standard
0.0287491 standard
0.225359 standard
0.27058 standard
1.0 standard
0.024013 standard
0.11147 standard
0.335401 standard
0.0227151 standard
0.141026 standard
0.194454 standard
0.274117 standard
1.0 standard
0.025802 standard
0.0152841 standard
0.111167 standard
0.337863 standard
0.0421091 standard
0.0203673 standard
0.14056 standard
0.180269 standard
0.277071 standard
1.0 standard
0.0274324 standard
0.0157801 standard
0.11073 standard
0.341754 standard
0.0408651 standard
0.018208 standard
0.139224 standard
0.278669 standard
1.0 standard
0.039082 standard
0.109456 standard
0.153632 standard
0.18686 standard
0.0574879 standard
0.135119 standard
0.319787 standard
1.0 standard
0.0432801 standard
0.125378 standard
0.10923 standard
0.152108 standard
0.151493 standard
0.0764963 standard
0.0929239 standard
0.129671 standard
0.355626 standard
1.0 standard
0.0522909 standard
0.142534 standard
0.110736 standard
0.140981 standard
0.140508 standard
0.082389 standard
0.0935653 standard
0.125147 standard
0.329627 standard
1.0 standard
0.0627948 standard
0.151511 standard
0.108747 standard
0.134971 standard
0.135044 standard
0.0852317 standard
0.0846782 standard
0.0929785 standard
0.120529 standard
0.287148 standard
0.227027 standard
1.0 standard
0.0686922 standard
0.151173 standard
0.104451 standard
0.129694 standard
0.130095 standard
0.0899241 standard
0.0888973 standard
0.0927794 standard
0.117253 standard
0.187278 standard
0.1978 standard
0.207549 standard
1.0 standard
0.0721801 standard
0.152478 standard
0.102183 standard
0.126293 standard
0.12691 standard
0.090873 standard
0.0896895 standard
0.093416 standard
0.115434 standard
0.088679 standard
0.14778 standard
0.168009 standard
0.202451 standard
1.0 standard
0.0732991 standard
0.151897 standard
0.101022 standard
0.125628 standard
0.126296 standard
0.0930934 standard
0.0922417 standard
0.0932375 standard
0.114187 standard
0.0891396 standard
0.13949 standard
0.160459 standard
0.202043 standard
1.0 standard
0.0743738 standard
0.152241 standard
0.100089 standard
0.12367 standard
0.124436 standard
0.093212 standard
0.0919583 standard
0.093183 standard
0.11346 standard
0.0900028 standard
0.133552 standard
0.156323 standard
0.201411 standard
1.0 standard
0.075814 standard
0.149297 standard
0.0986574 standard
0.121932 standard
0.123006 standard
0.0951959 standard
0.0937681 standard
0.0946467 standard
0.112943 standard
0.0912931 standard
0.125993 standard
0.150835 standard
0.200424 standard
1.0 standard
0.0761785 standard
0.149867 standard
0.0979733 standard
0.12107 standard
0.122193 standard
0.0958347 standard
0.0944061 standard
0.0945846 standard
0.1123 standard
0.0914662 standard
0.123173 standard
0.148572 standard
0.199808 standard
1.0 standard
0.076837 standard
0.150388 standard
0.0973864 standard
0.120782 standard
0.121436 standard
0.0963983 standard
0.0953474 standard
0.0944808 standard
0.111539 standard
0.0926188 standard
0.121723 standard
0.147059 standard
0.199108 standard
1.0 standard
0.0774422 standard
0.147615 standard
0.0960644 standard
0.117836 standard
0.119187 standard
0.0973527 standard
0.0960648 standard
0.0950168 standard
0.11088 standard
0.0930105 standard
0.118178 standard
0.144554 standard
0.199237 standard
1.0 standard
0.078964 standard
0.147364 standard
0.0947755 standard
0.117244 standard
0.118727 standard
0.100573 standard
0.0993579 standard
0.0960626 standard
0.110113 standard
0.0947093 standard
0.114282 standard
0.141581 standard
0.19912 standard
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