Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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6-Methyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile

Simulation outputs:

InChI=1S/C8H5F3N2O/c1-4-2-6(8(9,10)11)5(3-12)7(14)13-4/h2H,1H3,(H,13,14) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.01442
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H5F3N2O/c1-4-2-6(8(9,10)11)5(3-12)7(14)13-4/h2H,1H3,(H,13,14)
Note 1 None

Sample description:

Compound Type Concentration
6-Methyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridine-3-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

15 16 17 18
15 2.433 -14.0 -14.0 0
16 0 2.433 -14.0 0
17 0 0 2.433 0
18 0 0 0 6.767

Spectra

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

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PPM Amplitude Peak Type
2.43264 1.0 standard
6.76658 0.332328 standard
2.43264 1.0 standard
6.76658 0.330077 standard
2.43264 1.0 standard
6.76658 0.330463 standard
2.43264 1.0 standard
6.76658 0.331567 standard
2.43264 1.0 standard
6.76658 0.333333 standard
2.43264 1.0 standard
6.76658 0.329815 standard
2.43264 1.0 standard
6.76658 0.333329 standard
2.43264 1.0 standard
6.76658 0.333333 standard
2.43264 1.0 standard
6.76658 0.333333 standard
2.43264 1.0 standard
6.76658 0.332868 standard
2.43264 1.0 standard
6.76658 0.333333 standard
2.43264 1.0 standard
6.76658 0.333333 standard
2.43264 1.0 standard
6.76658 0.333327 standard
2.43264 1.0 standard
6.76658 0.33333 standard
2.43264 1.0 standard
6.76658 0.333106 standard
2.43264 1.0 standard
6.76658 0.333138 standard
2.43264 1.0 standard
6.76658 0.333333 standard
2.43264 1.0 standard
6.76658 0.333333 standard
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