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)

Pyrazine-2-carbonitrile

Simulation outputs:

InChI=1S/C5H3N3/c6-3-5-4-7-1-2-8-5/h1-2,4H Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.05951
Temperature 298 K
pH 7.4
InChI InChI=1S/C5H3N3/c6-3-5-4-7-1-2-8-5/h1-2,4H
Note 1 9?10?11

Sample description:

Compound Type Concentration
Pyrazine-2-carbonitrile 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 8.899 1.26 0
10 0 9.068 0
11 0 0 8.825

Spectra

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

Help

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PPM Amplitude Peak Type
1.0 standard
0.721953 standard
0.721942 standard
0.721496 standard
0.721494 standard
1.0 standard
0.774415 standard
0.712495 standard
1.0 standard
0.756535 standard
0.722687 standard
1.00001 standard
0.746082 standard
0.726868 standard
1.00001 standard
0.743189 standard
0.726207 standard
1.00001 standard
0.740147 standard
0.726112 standard
1.0 standard
0.72582 standard
0.721997 standard
1.0 standard
0.727237 standard
0.718131 standard
0.708324 standard
1.0 standard
0.716966 standard
0.716923 standard
0.726691 standard
0.726686 standard
1.0 standard
0.72479 standard
0.724771 standard
0.72413 standard
0.724128 standard
1.0 standard
0.721959 standard
0.721948 standard
0.721502 standard
0.7215 standard
1.0 standard
0.704218 standard
0.704208 standard
0.721576 standard
0.721576 standard
1.0 standard
0.717969 standard
0.717963 standard
0.717676 standard
0.717676 standard
1.0 standard
0.739005 standard
0.739001 standard
0.716353 standard
0.716353 standard
1.0 standard
0.699478 standard
0.699473 standard
0.721621 standard
0.72162 standard
1.0 standard
0.728729 standard
0.728727 standard
0.728548 standard
0.728547 standard
1.0 standard
0.711487 standard
0.711484 standard
0.711323 standard
0.711323 standard
1.0 standard
0.748232 standard
0.711584 standard
0.711584 standard
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