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)

2-(3-Chloro-4-fluorophenyl)-2,3-dihydroisothiazol-3-one

Simulation outputs:

InChI=1S/C9H5ClFNOS/c10-7-5-6(1-2-8(7)11)12-9(13)3-4-14-12/h1-5H Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.01903
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H5ClFNOS/c10-7-5-6(1-2-8(7)11)12-9(13)3-4-14-12/h1-5H
Note 1 17?18
Additional coupling constants
Spin Coupling constant
15 4.283
16 8.913
19 6.918

Sample description:

Compound Type Concentration
2-(3-Chloro-4-fluorophenyl)-2,3-dihydroisothiazol-3-one 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

15 16 17 18 19
15 7.472 8.844 0 0 3.063
16 0 7.408 0 0 0
17 0 0 6.382 7.027 0
18 0 0 0 8.672 0
19 0 0 0 0 7.707

Spectra

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

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PPM Amplitude Peak Type
1.00001 standard
1.00001 standard
0.395923 standard
0.891515 standard
0.512549 standard
0.314157 standard
0.405496 standard
0.405113 standard
0.372239 standard
0.335373 standard
0.328309 standard
0.220454 standard
0.553817 standard
0.568549 standard
0.577114 standard
0.543054 standard
1.00001 standard
1.00001 standard
0.863628 standard
0.999938 standard
0.0599671 standard
0.851124 standard
0.625936 standard
0.970894 standard
0.797542 standard
0.726891 standard
0.521616 standard
0.419028 standard
0.247589 standard
1.0 standard
0.863655 standard
0.907156 standard
0.999959 standard
0.0870721 standard
0.708139 standard
0.807276 standard
0.545526 standard
0.662019 standard
0.915842 standard
0.252659 standard
0.616616 standard
0.473674 standard
1.00001 standard
0.907189 standard
0.00661213 standard
0.933029 standard
0.999939 standard
0.120294 standard
0.757033 standard
0.74901 standard
0.544831 standard
0.673126 standard
0.887911 standard
0.215824 standard
0.157623 standard
0.514035 standard
0.500884 standard
0.504027 standard
0.446498 standard
1.00001 standard
0.933093 standard
0.0117681 standard
0.944558 standard
0.999938 standard
0.136528 standard
0.753582 standard
0.704049 standard
0.673408 standard
0.848635 standard
0.209235 standard
0.13631 standard
0.526804 standard
0.51082 standard
0.521388 standard
0.466655 standard
1.00001 standard
0.944625 standard
0.0151271 standard
0.949555 standard
0.999988 standard
0.153842 standard
0.732842 standard
0.641786 standard
0.777013 standard
0.20889 standard
0.132449 standard
0.533777 standard
0.514917 standard
0.533394 standard
0.477115 standard
1.00001 standard
0.949571 standard
0.0144351 standard
1.0 standard
1.00001 standard
0.264485 standard
0.768149 standard
0.782863 standard
0.400309 standard
0.242909 standard
0.152973 standard
0.0268131 standard
0.559308 standard
0.55115 standard
0.573831 standard
0.524701 standard
0.999906 standard
0.999899 standard
1.0 standard
1.00001 standard
0.314035 standard
0.818141 standard
0.551953 standard
0.367872 standard
0.407409 standard
0.401369 standard
0.366728 standard
0.269508 standard
0.172418 standard
0.0133205 standard
0.555141 standard
0.55721 standard
0.574177 standard
0.530586 standard
1.00001 standard
1.00001 standard
1.00001 standard
1.00001 standard
0.352048 standard
0.850869 standard
0.52028 standard
0.33171 standard
0.403244 standard
0.400882 standard
0.36617 standard
0.295265 standard
0.19398 standard
0.0153301 standard
0.553721 standard
0.562751 standard
0.575018 standard
0.535811 standard
1.00001 standard
1.00001 standard
1.00001 standard
1.00001 standard
0.377483 standard
0.874604 standard
0.515413 standard
0.32163 standard
0.400084 standard
0.398896 standard
0.365079 standard
0.320361 standard
0.314729 standard
0.209356 standard
0.017483 standard
0.554147 standard
0.565741 standard
0.576523 standard
0.53884 standard
0.999737 standard
0.999737 standard
1.00001 standard
1.00001 standard
0.395922 standard
0.891507 standard
0.512549 standard
0.314159 standard
0.40549 standard
0.405106 standard
0.372247 standard
0.335383 standard
0.328305 standard
0.220453 standard
0.553818 standard
0.568549 standard
0.577114 standard
0.543055 standard
1.00001 standard
1.00001 standard
1.00001 standard
1.00001 standard
0.409472 standard
0.903343 standard
0.511247 standard
0.31314 standard
0.407785 standard
0.409671 standard
0.373331 standard
0.342251 standard
0.339703 standard
0.227891 standard
0.554325 standard
0.578593 standard
0.579202 standard
0.553726 standard
1.00001 standard
1.00001 standard
0.999603 standard
0.999603 standard
0.415012 standard
0.909559 standard
0.510568 standard
0.31182 standard
0.406824 standard
0.408801 standard
0.37097 standard
0.341134 standard
0.34301 standard
0.231583 standard
0.553336 standard
0.578675 standard
0.578671 standard
0.553327 standard
1.00001 standard
1.00001 standard
0.999575 standard
0.999575 standard
0.419945 standard
0.914758 standard
0.510011 standard
0.311582 standard
0.402311 standard
0.404643 standard
0.36732 standard
0.338089 standard
0.343238 standard
0.338242 standard
0.234982 standard
0.552385 standard
0.57859 standard
0.577797 standard
0.553149 standard
1.00001 standard
1.00001 standard
1.00001 standard
1.00001 standard
0.428634 standard
0.921916 standard
0.508447 standard
0.309133 standard
0.404758 standard
0.407033 standard
0.373278 standard
0.347867 standard
0.351711 standard
0.240892 standard
0.551636 standard
0.578473 standard
0.577461 standard
0.552591 standard
1.00001 standard
1.00001 standard
0.999494 standard
0.999494 standard
0.432127 standard
0.925393 standard
0.508922 standard
0.308772 standard
0.402219 standard
0.404766 standard
0.378398 standard
0.354591 standard
0.36173 standard
0.24298 standard
0.551462 standard
0.577817 standard
0.577815 standard
0.551457 standard
1.00001 standard
1.00001 standard
1.00001 standard
1.00001 standard
0.435661 standard
0.92783 standard
0.508887 standard
0.306432 standard
0.409668 standard
0.411369 standard
0.369507 standard
0.346905 standard
0.35133 standard
0.34608 standard
0.245902 standard
0.552699 standard
0.578458 standard
0.578456 standard
0.552695 standard
1.00001 standard
1.00001 standard
0.999307 standard
0.999307 standard
0.450383 standard
0.938108 standard
0.507532 standard
0.302714 standard
0.413796 standard
0.375168 standard
0.358276 standard
0.361471 standard
0.356079 standard
0.256352 standard
0.555779 standard
0.579783 standard
0.579783 standard
0.555777 standard
1.00001 standard
1.00001 standard
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