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-Amino-5-fluoropyridine

Simulation outputs:

InChI=1S/C5H5FN2/c6-4-1-2-5(7)8-3-4/h1-3H,(H2,7,8) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02284
Temperature 298 K
pH 7.4
InChI InChI=1S/C5H5FN2/c6-4-1-2-5(7)8-3-4/h1-3H,(H2,7,8)
Note 1 Ugly peak shapes
Note 2 19F coupling not great
Additional coupling constants
Spin Coupling constant
9 11.268
10 3.881
11 3.069

Sample description:

Compound Type Concentration
2-Amino-5-fluoropyridine 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

9 10 11
9 7.43 7.45 0
10 0 6.719 0
11 0 0 7.872

Spectra

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

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PPM Amplitude Peak Type
0.499296 standard
0.571993 standard
0.571994 standard
0.499298 standard
0.420054 standard
0.499198 standard
0.499199 standard
0.420063 standard
1.00003 standard
1.00003 standard
0.389492 standard
0.498595 standard
0.514635 standard
0.491682 standard
0.434104 standard
0.464658 standard
0.457452 standard
0.413871 standard
1.0 standard
0.98693 standard
0.425928 standard
0.524778 standard
0.535148 standard
0.495189 standard
0.428315 standard
0.474007 standard
0.46602 standard
0.370218 standard
1.0 standard
0.997833 standard
0.443435 standard
0.536672 standard
0.544415 standard
0.496039 standard
0.42544 standard
0.478365 standard
0.471543 standard
0.37502 standard
1.0 standard
0.999219 standard
0.449207 standard
0.540081 standard
0.546988 standard
0.496273 standard
0.424605 standard
0.479873 standard
0.473596 standard
0.378307 standard
1.0 standard
0.999471 standard
0.454036 standard
0.543463 standard
0.549679 standard
0.496557 standard
0.42392 standard
0.48143 standard
0.47565 standard
0.381311 standard
1.0 standard
0.999626 standard
0.476303 standard
0.558722 standard
0.561862 standard
0.498008 standard
0.421341 standard
0.489512 standard
0.486392 standard
0.398467 standard
1.0 standard
0.999959 standard
0.483692 standard
0.562545 standard
0.564668 standard
0.498333 standard
0.42084 standard
0.492037 standard
0.489909 standard
0.405354 standard
1.00003 standard
1.00001 standard
0.487687 standard
0.565647 standard
0.567241 standard
0.498701 standard
0.420433 standard
0.494297 standard
0.492696 standard
0.408734 standard
1.00003 standard
1.00002 standard
0.490235 standard
0.56818 standard
0.569452 standard
0.499045 standard
0.420417 standard
0.49472 standard
0.493429 standard
0.411027 standard
1.00003 standard
1.00002 standard
0.499297 standard
0.571999 standard
0.571999 standard
0.499299 standard
0.420054 standard
0.499194 standard
0.499196 standard
0.420063 standard
1.00003 standard
1.00003 standard
0.499904 standard
0.57522 standard
0.57522 standard
0.499905 standard
0.420086 standard
0.498851 standard
0.498853 standard
0.420092 standard
1.0 standard
1.0 standard
0.499827 standard
0.574758 standard
0.574759 standard
0.499828 standard
0.420017 standard
0.499152 standard
0.499153 standard
0.420022 standard
1.00003 standard
1.00003 standard
0.499638 standard
0.573818 standard
0.573818 standard
0.499639 standard
0.419871 standard
0.499764 standard
0.499765 standard
0.419874 standard
1.00003 standard
1.00003 standard
0.500094 standard
0.576176 standard
0.576176 standard
0.500094 standard
0.419588 standard
0.501012 standard
0.501012 standard
0.419591 standard
1.00002 standard
1.00002 standard
0.499876 standard
0.574629 standard
0.574629 standard
0.499877 standard
0.420042 standard
0.499386 standard
0.499387 standard
0.420045 standard
1.00021 standard
1.00021 standard
0.499815 standard
0.574751 standard
0.574751 standard
0.499816 standard
0.419987 standard
0.499125 standard
0.499125 standard
0.419989 standard
1.00004 standard
1.00004 standard
0.500636 standard
0.579102 standard
0.579102 standard
0.500636 standard
0.419694 standard
0.50034 standard
0.50034 standard
0.419695 standard
1.00001 standard
1.00001 standard
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