Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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5-Methyl-2-(trifluoromethyl)-3-furamide

Simulation outputs:

InChI=1S/C7H6F3NO2/c1-3-2-4(6(11)12)5(13-3)7(8,9)10/h2H,1H3,(H2,11,12) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.01289
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H6F3NO2/c1-3-2-4(6(11)12)5(13-3)7(8,9)10/h2H,1H3,(H2,11,12)
Note 1 None

Sample description:

Compound Type Concentration
5-Methyl-2-(trifluoromethyl)-3-furamide 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

14 15 16 17
14 2.342 -14.0 -14.0 0
15 0 2.342 -14.0 0
16 0 0 2.342 0
17 0 0 0 6.435

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
0.330464 standard
1.0 standard
0.332143 standard
1.0 standard
0.334105 standard
1.0 standard
0.333273 standard
1.0 standard
0.333338 standard
1.0 standard
0.333337 standard
1.0 standard
0.331961 standard
1.0 standard
0.333334 standard
1.0 standard
0.333334 standard
1.0 standard
0.332783 standard
1.0 standard
0.329892 standard
1.0 standard
0.333333 standard
1.0 standard
0.333333 standard
1.0 standard
0.332744 standard
1.0 standard
0.33256 standard
1.0 standard
0.33305 standard
1.0 standard
0.330721 standard
1.0 standard
0.332242 standard
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