Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

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NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

3-Indoleacetonitrile

Simulation outputs:

InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01609
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
Note 1 added spin 21 for CDCl3
Note 2 added spin 20 (NH) sample in CDCl3
Note 3 split 20 for line width
Note 4 split 21 adjusted for intensity

Sample description:

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

Spin System Matrix

13 14 15 16 17 18 19 20 21
13 7.187 8.131 7.864 0 0 0 0 0 0
14 0 7.257 0 7.864 0 0 0 0 0
15 0 0 7.587 0 0 0 0 0 0
16 0 0 0 7.393 0 0 0 0 0
17 0 0 0 0 3.832 -12.4 0 0 0
18 0 0 0 0 0 3.832 0 0 0
19 0 0 0 0 0 0 7.21 2.701 0
20 0 0 0 0 0 0 0 8.181 0
21 0 0 0 0 0 0 0 0 7.247

Spectra

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

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PPM Amplitude Peak Type
1.125e-06 standard
1.0 standard
0.0889418 standard
0.214343 standard
0.1886 standard
0.302449 standard
0.289665 standard
0.180666 standard
0.500723 standard
0.230593 standard
0.105408 standard
0.264451 standard
0.21406 standard
0.25775 standard
0.239421 standard
0.04357 standard
0.000109125 standard
1.0 standard
0.418739 standard
0.96243 standard
0.425152 standard
0.23885 standard
0.207789 standard
0.111628 standard
0.0890762 standard
0.0319451 standard
0.0433011 standard
4.9125e-05 standard
1.0 standard
0.031937 standard
0.397543 standard
0.817467 standard
0.269588 standard
0.093929 standard
0.18557 standard
0.115448 standard
0.110294 standard
0.0223951 standard
0.0419971 standard
2.7125e-05 standard
1.0 standard
0.031504 standard
0.404845 standard
0.73429 standard
0.142124 standard
0.24747 standard
0.0912241 standard
0.0657653 standard
0.067083 standard
0.18005 standard
0.098455 standard
0.122518 standard
0.0190521 standard
0.0415561 standard
2.2125e-05 standard
1.0 standard
0.0322803 standard
0.393492 standard
0.471982 standard
0.710135 standard
0.098315 standard
0.214796 standard
0.0849102 standard
0.0648625 standard
0.0707571 standard
0.0390573 standard
0.181669 standard
0.0934011 standard
0.0853442 standard
0.128974 standard
0.0179803 standard
0.0415011 standard
1.8125e-05 standard
1.0 standard
0.033589 standard
0.388579 standard
0.459313 standard
0.671845 standard
0.112439 standard
0.200709 standard
0.070911 standard
0.0689884 standard
0.0735714 standard
0.0338213 standard
0.182753 standard
0.0955854 standard
0.0839626 standard
0.135453 standard
0.016908 standard
0.00840412 standard
0.0414951 standard
5.125e-06 standard
1.0 standard
0.0559003 standard
0.176353 standard
0.326062 standard
0.490861 standard
0.511071 standard
0.275035 standard
0.0893268 standard
0.0155036 standard
0.233792 standard
0.145974 standard
0.00643425 standard
0.008276 standard
0.229463 standard
0.195099 standard
0.00659837 standard
0.0421561 standard
2.125e-06 standard
1.0 standard
0.0718329 standard
0.193559 standard
0.353697 standard
0.358807 standard
0.163949 standard
0.497506 standard
0.240271 standard
0.0966003 standard
0.004872 standard
0.26252 standard
0.185894 standard
0.253262 standard
0.225782 standard
0.042772 standard
1.125e-06 standard
1.0 standard
0.081615 standard
0.205511 standard
0.404184 standard
0.300234 standard
0.163528 standard
0.496345 standard
0.23324 standard
0.10178 standard
0.264903 standard
0.205117 standard
0.257315 standard
0.235106 standard
0.0431922 standard
1.125e-06 standard
1.0 standard
0.0889487 standard
0.214345 standard
0.188557 standard
0.302431 standard
0.289661 standard
0.18063 standard
0.500717 standard
0.230592 standard
0.105622 standard
0.264444 standard
0.214068 standard
0.257747 standard
0.239422 standard
0.0435704 standard
1.125e-06 standard
1.0 standard
0.094386 standard
0.220094 standard
0.159105 standard
0.289356 standard
0.285971 standard
0.511949 standard
0.231209 standard
0.1084 standard
0.263665 standard
0.220775 standard
0.256904 standard
0.242277 standard
0.043825 standard
1.0 standard
0.0999305 standard
0.22169 standard
0.148734 standard
0.285527 standard
0.284201 standard
0.543103 standard
0.231932 standard
0.110678 standard
0.262888 standard
0.22566 standard
0.254231 standard
0.245222 standard
0.043999 standard
1.0 standard
0.101551 standard
0.22538 standard
0.145443 standard
0.284584 standard
0.283658 standard
0.574099 standard
0.233635 standard
0.111602 standard
0.262257 standard
0.227342 standard
0.253416 standard
0.247322 standard
0.044104 standard
1.0 standard
0.103159 standard
0.227044 standard
0.143514 standard
0.283898 standard
0.283208 standard
0.606715 standard
0.232084 standard
0.112461 standard
0.262125 standard
0.228772 standard
0.253383 standard
0.24804 standard
0.044178 standard
1.0 standard
0.106271 standard
0.230732 standard
0.140812 standard
0.282994 standard
0.282602 standard
0.574704 standard
0.232924 standard
0.113739 standard
0.261276 standard
0.231274 standard
0.253809 standard
0.248914 standard
0.044315 standard
1.0 standard
0.107347 standard
0.230929 standard
0.13951 standard
0.282675 standard
0.282367 standard
0.545796 standard
0.233979 standard
0.114558 standard
0.260904 standard
0.232829 standard
0.25263 standard
0.250122 standard
0.044357 standard
1.0 standard
0.109631 standard
0.233692 standard
0.138628 standard
0.282403 standard
0.282154 standard
0.525956 standard
0.235633 standard
0.115225 standard
0.260554 standard
0.233798 standard
0.254069 standard
0.254068 standard
0.044531 standard
1.0 standard
0.111162 standard
0.234388 standard
0.137669 standard
0.282036 standard
0.281866 standard
0.508736 standard
0.196855 standard
0.234163 standard
0.116209 standard
0.259237 standard
0.23558 standard
0.254095 standard
0.253333 standard
0.044607 standard
1.0 standard
0.113952 standard
0.238626 standard
0.135971 standard
0.281543 standard
0.281454 standard
0.499258 standard
0.152045 standard
0.237628 standard
0.117931 standard
0.259129 standard
0.237295 standard
0.254016 standard
0.254015 standard
0.044727 standard
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