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)

5-Methyl-3-isoxazolecarbonitrile

Simulation outputs:

InChI=1S/C5H4N2O/c1-4-2-5(3-6)7-8-4/h2H,1H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.03880
Temperature 298 K
pH 7.4
InChI InChI=1S/C5H4N2O/c1-4-2-5(3-6)7-8-4/h2H,1H3
Note 1 garbage in aliphatic region

Sample description:

Compound Type Concentration
5-Methyl-3-isoxazolecarbonitrile 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 12
9 2.522 -14.0 -14.0 0
10 0 2.522 -14.0 0
11 0 0 2.522 0
12 0 0 0 6.648

Spectra

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

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PPM Amplitude Peak Type
2.5218 1.0 standard
6.64756 0.333333 standard
2.5218 1.0 standard
6.64756 0.333325 standard
2.5218 1.0 standard
6.64756 0.331555 standard
2.5218 1.0 standard
6.64756 0.333332 standard
2.5218 1.0 standard
6.64756 0.333248 standard
2.5218 1.0 standard
6.64756 0.331855 standard
2.5218 1.0 standard
6.64756 0.333333 standard
2.5218 1.0 standard
6.64756 0.333758 standard
2.5218 1.0 standard
6.64756 0.333333 standard
2.5218 1.0 standard
6.64756 0.333333 standard
2.5218 1.0 standard
6.64756 0.333889 standard
2.5218 1.0 standard
6.64756 0.333281 standard
2.5218 1.0 standard
6.64756 0.333536 standard
2.5218 1.0 standard
6.64756 0.333333 standard
2.5218 1.0 standard
6.64756 0.332655 standard
2.5218 1.0 standard
6.64756 0.333325 standard
2.5218 1.0 standard
6.64756 0.332305 standard
2.5218 1.0 standard
6.64756 0.333333 standard
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