Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

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2-Hydroxy-4,6-dimethylnicotinonitrile

Simulation outputs:

InChI=1S/C8H8N2O/c1-5-3-6(2)10-8(11)7(5)4-9/h3H,1-2H3,(H,10,11) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.01413
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H8N2O/c1-5-3-6(2)10-8(11)7(5)4-9/h3H,1-2H3,(H,10,11)
Note 1 15,16,17?12,13,14

Sample description:

Compound Type Concentration
2-Hydroxy-4,6-dimethylnicotinonitrile 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

12 13 14 15 16 17 18
12 2.358 -14.0 -14.0 0 0 0 0
13 0 2.358 -14.0 0 0 0 0
14 0 0 2.358 0 0 0 0
15 0 0 0 2.432 -14.0 -14.0 0
16 0 0 0 0 2.432 -14.0 0
17 0 0 0 0 0 2.432 0
18 0 0 0 0 0 0 6.424

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
0.999466 standard
0.331254 standard
1.0 standard
0.999197 standard
0.300218 standard
1.0 standard
0.998718 standard
0.31586 standard
1.00001 standard
0.99984 standard
0.322859 standard
1.00001 standard
0.999644 standard
0.32482 standard
1.00001 standard
0.999567 standard
0.325986 standard
1.0 standard
0.99991 standard
0.329823 standard
1.0 standard
0.999261 standard
0.331707 standard
0.999746 standard
1.0 standard
0.331333 standard
1.0 standard
0.999529 standard
0.332309 standard
1.0 standard
0.998746 standard
0.332391 standard
1.0 standard
0.998504 standard
0.330957 standard
1.0 standard
0.998764 standard
0.331757 standard
1.0 standard
0.999813 standard
0.331979 standard
1.0 standard
0.998162 standard
0.332656 standard
0.99917 standard
1.0 standard
0.33189 standard
0.999669 standard
1.0 standard
0.332282 standard
0.999157 standard
1.0 standard
0.331887 standard
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