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)

1,3,5-Trimethyl-1H-pyrazole

Simulation outputs:

InChI=1S/C6H10N2/c1-5-4-6(2)8(3)7-5/h4H,1-3H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.05357
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H10N2/c1-5-4-6(2)8(3)7-5/h4H,1-3H3
Note 1 9,10,11?12,13,14

Sample description:

Compound Type Concentration
1,3,5-Trimethyl-1H-pyrazole Solute 75uM
DSS Reference 15uM
bis-Tris-d19 Buffer 11mM
NaCl . 150mM
NaN3 . 0.04%.
Na Formate . 200uM
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Spin System Matrix

9 10 11 12 13 14 15 16 17 18
9 2.141 -14.0 -14.0 0 0 0 0 0 0 0
10 0 2.141 -14.0 0 0 0 0 0 0 0
11 0 0 2.141 0 0 0 0 0 0 0
12 0 0 0 2.214 -14.0 -14.0 0 0 0 0
13 0 0 0 0 2.214 -14.0 0 0 0 0
14 0 0 0 0 0 2.214 0 0 0 0
15 0 0 0 0 0 0 3.649 -14.0 -14.0 0
16 0 0 0 0 0 0 0 3.649 -14.0 0
17 0 0 0 0 0 0 0 0 3.649 0
18 0 0 0 0 0 0 0 0 0 5.934

Spectra

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

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PPM Amplitude Peak Type
1.0 standard
0.999958 standard
0.999297 standard
0.32916 standard
0.999449 standard
1.0 standard
0.903072 standard
0.296178 standard
1.0 standard
0.999567 standard
0.951873 standard
0.312913 standard
0.999598 standard
1.00001 standard
0.972158 standard
0.319057 standard
1.00001 standard
0.999579 standard
0.977638 standard
0.321285 standard
1.00001 standard
0.999849 standard
0.980897 standard
0.322108 standard
0.999918 standard
1.0 standard
0.994859 standard
0.327225 standard
1.0 standard
0.99848 standard
0.997607 standard
0.327853 standard
0.999821 standard
1.0 standard
0.998271 standard
0.328269 standard
1.0 standard
0.999659 standard
0.998954 standard
0.328382 standard
1.0 standard
0.999595 standard
0.998735 standard
0.328342 standard
1.0 standard
0.999329 standard
0.999454 standard
0.328748 standard
1.0 standard
0.999643 standard
0.999509 standard
0.329231 standard
1.0 standard
0.999437 standard
0.999999 standard
0.328067 standard
0.999832 standard
1.0 standard
0.999643 standard
0.329281 standard
1.0 standard
0.999422 standard
0.999869 standard
0.327901 standard
1.0 standard
0.999929 standard
0.999853 standard
0.3284 standard
0.999585 standard
0.999987 standard
1.0 standard
0.327923 standard
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