Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

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4-(Dimethylamino)-3,5-difluorobenzamide

Simulation outputs:

InChI=1S/C9H10F2N2O/c1-13(2)8-6(10)3-5(9(12)14)4-7(8)11/h3-4H,1-2H3,(H2,12,14) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.03849
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H10F2N2O/c1-13(2)8-6(10)3-5(9(12)14)4-7(8)11/h3-4H,1-2H3,(H2,12,14)
Note 1 peak from 21,22 has extra ampitude at base
Additional coupling constants
Spin Coupling constant
21 9.685
22 9.685

Sample description:

Compound Type Concentration
4-(Dimethylamino)-3,5-difluorobenzamide 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 19 20 21 22
15 2.864 -14.0 -14.0 0 0 0 0 0
16 0 2.864 -14.0 0 0 0 0 0
17 0 0 2.864 0 0 0 0 0
18 0 0 0 2.864 -14.0 -14.0 0 0
19 0 0 0 0 2.864 -14.0 0 0
20 0 0 0 0 0 2.864 0 0
21 0 0 0 0 0 0 7.426 1.5
22 0 0 0 0 0 0 0 7.426

Spectra

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PPM Amplitude Peak Type
1.0 standard
0.224462 standard
0.224462 standard
1.0 standard
0.224357 standard
0.224354 standard
1.0 standard
0.224359 standard
0.224359 standard
1.0 standard
0.224395 standard
0.224394 standard
1.0 standard
0.224425 standard
0.224424 standard
1.0 standard
0.22455 standard
0.22455 standard
1.0 standard
0.224588 standard
0.224588 standard
1.0 standard
0.224617 standard
0.224617 standard
1.0 standard
0.224434 standard
0.224434 standard
1.0 standard
0.224411 standard
0.224411 standard
1.0 standard
0.224442 standard
0.224442 standard
1.0 standard
0.224537 standard
0.224537 standard
1.0 standard
0.2244 standard
0.2244 standard
1.0 standard
0.224772 standard
0.224772 standard
1.0 standard
0.224456 standard
0.224456 standard
1.0 standard
0.224666 standard
0.224666 standard
1.0 standard
0.224432 standard
0.224432 standard
1.0 standard
0.224505 standard
0.224505 standard
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