Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

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pKa (R. Williams)

1H NMR (Hans J. Reich)

6-Phenoxynicotinonitrile

Simulation outputs:

InChI=1S/C12H8N2O/c13-8-10-6-7-12(14-9-10)15-11-4-2-1-3-5-11/h1-7,9H Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.04177
Temperature 298 K
pH 7.4
InChI InChI=1S/C12H8N2O/c13-8-10-6-7-12(14-9-10)15-11-4-2-1-3-5-11/h1-7,9H
Note 1 None

Sample description:

Compound Type Concentration
6-Phenoxynicotinonitrile 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

16 17 18 19 20 21 22 23
16 7.372 7.038 7.038 0 0 0 0 0
17 0 7.522 1.5 8.334 0 0 0 0
18 0 0 7.522 0 8.334 0 0 0
19 0 0 0 7.219 1.5 0 0 0
20 0 0 0 0 7.219 0 0 0
21 0 0 0 0 0 8.17 9.53 2.312
22 0 0 0 0 0 0 7.159 0
23 0 0 0 0 0 0 0 8.466

Spectra

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

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PPM Amplitude Peak Type
0.546649 standard
0.548438 standard
0.91979 standard
1.00002 standard
0.250516 standard
0.537304 standard
0.332862 standard
0.560055 standard
0.847849 standard
0.44501 standard
0.345749 standard
0.350421 standard
0.350423 standard
0.345753 standard
0.673792 standard
0.673791 standard
0.319971 standard
0.930552 standard
1.0 standard
0.196002 standard
0.219752 standard
0.249529 standard
0.211667 standard
0.414573 standard
0.323764 standard
0.36433 standard
0.364039 standard
0.85012 standard
0.373861 standard
1.0 standard
0.308614 standard
0.245646 standard
0.271887 standard
0.181761 standard
0.219649 standard
0.465095 standard
0.400158 standard
0.44976 standard
0.565173 standard
0.737683 standard
1.0 standard
0.349059 standard
0.93564 standard
0.332791 standard
0.46758 standard
0.16206 standard
0.302565 standard
0.329716 standard
0.244106 standard
0.274643 standard
0.578646 standard
0.519973 standard
0.463115 standard
0.633589 standard
0.717745 standard
1.0 standard
0.340448 standard
0.687138 standard
0.840755 standard
0.518843 standard
0.179992 standard
0.311534 standard
0.337271 standard
0.257865 standard
0.284744 standard
0.596902 standard
0.543218 standard
0.469962 standard
0.694707 standard
0.730534 standard
1.0 standard
0.339129 standard
0.584922 standard
0.786274 standard
0.55751 standard
0.196219 standard
0.315542 standard
0.33991 standard
0.266556 standard
0.290197 standard
0.606473 standard
0.557667 standard
0.501361 standard
0.727001 standard
0.864967 standard
1.00002 standard
0.183607 standard
0.420581 standard
0.405491 standard
0.636048 standard
0.739612 standard
0.314639 standard
0.331392 standard
0.348133 standard
0.307123 standard
0.316909 standard
0.643123 standard
0.616106 standard
0.514625 standard
0.565859 standard
0.851724 standard
1.0 standard
0.211011 standard
0.480594 standard
0.369611 standard
0.595854 standard
0.791168 standard
0.372058 standard
0.340572 standard
0.347116 standard
0.325584 standard
0.323428 standard
0.648808 standard
0.644126 standard
0.534386 standard
0.547191 standard
0.88052 standard
1.00003 standard
0.229908 standard
0.510744 standard
0.350641 standard
0.58026 standard
0.815139 standard
0.407133 standard
0.341206 standard
0.345671 standard
0.341061 standard
0.338373 standard
0.658207 standard
0.656336 standard
0.541851 standard
0.545069 standard
0.901983 standard
1.0001 standard
0.24159 standard
0.526739 standard
0.339364 standard
0.566456 standard
0.832765 standard
0.42824 standard
0.341634 standard
0.346302 standard
0.346305 standard
0.341641 standard
0.665727 standard
0.665725 standard
0.546647 standard
0.548436 standard
0.919789 standard
1.00002 standard
0.25046 standard
0.537271 standard
0.332858 standard
0.560053 standard
0.847825 standard
0.444651 standard
0.34575 standard
0.350422 standard
0.350424 standard
0.345754 standard
0.673793 standard
0.673792 standard
0.546768 standard
0.547874 standard
0.93017 standard
1.00007 standard
0.255774 standard
0.543327 standard
0.326685 standard
0.55269 standard
0.841833 standard
0.44956 standard
0.347782 standard
0.352352 standard
0.349008 standard
0.344243 standard
0.677858 standard
0.677857 standard
0.550269 standard
0.551155 standard
0.933355 standard
1.00038 standard
0.259729 standard
0.547325 standard
0.32587 standard
0.554288 standard
0.854838 standard
0.459722 standard
0.349328 standard
0.353982 standard
0.353983 standard
0.34933 standard
0.680825 standard
0.680825 standard
0.549223 standard
0.549945 standard
0.931751 standard
1.00004 standard
0.260891 standard
0.548466 standard
0.323269 standard
0.55167 standard
0.850612 standard
0.460697 standard
0.349037 standard
0.353662 standard
0.353663 standard
0.349039 standard
0.680269 standard
0.680268 standard
0.553995 standard
0.554505 standard
0.945275 standard
1.00037 standard
0.266225 standard
0.554469 standard
0.322113 standard
0.548963 standard
0.863404 standard
0.471723 standard
0.351195 standard
0.35589 standard
0.355891 standard
0.351196 standard
0.684571 standard
0.684571 standard
0.553643 standard
0.554071 standard
0.950414 standard
1.00027 standard
0.267679 standard
0.555328 standard
0.320349 standard
0.549896 standard
0.855561 standard
0.473448 standard
0.349285 standard
0.354165 standard
0.354165 standard
0.349286 standard
0.680711 standard
0.680711 standard
0.56453 standard
0.564904 standard
0.981905 standard
1.00045 standard
0.274205 standard
0.567288 standard
0.32533 standard
0.546858 standard
0.875268 standard
0.494417 standard
0.354848 standard
0.359837 standard
0.364717 standard
0.360084 standard
0.701952 standard
0.701952 standard
0.566515 standard
0.566683 standard
0.989107 standard
1.00077 standard
0.280835 standard
0.571224 standard
0.31976 standard
0.544814 standard
0.886954 standard
0.501798 standard
0.359548 standard
0.364366 standard
0.364366 standard
0.359548 standard
0.700851 standard
0.70085 standard
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