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)

1,3-Dimethylimidazolidin-2-one

Simulation outputs:

InChI=1S/C5H10N2O/c1-6-3-4-7(2)5(6)8/h3-4H2,1-2H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.01676
Temperature 298 K
pH 7.4
InChI InChI=1S/C5H10N2O/c1-6-3-4-7(2)5(6)8/h3-4H2,1-2H3
Note 1 None

Sample description:

Compound Type Concentration
1,3-Dimethylimidazolidin-2-one 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 13 14 15 16 17 18
9 2.721 -14.0 -14.0 0 0 0 0 0 0 0
10 0 2.721 -14.0 0 0 0 0 0 0 0
11 0 0 2.721 0 0 0 0 0 0 0
12 0 0 0 2.721 -14.0 -14.0 0 0 0 0
13 0 0 0 0 2.721 -14.0 0 0 0 0
14 0 0 0 0 0 2.721 0 0 0 0
15 0 0 0 0 0 0 3.352 -14.0 6.7 6.7
16 0 0 0 0 0 0 0 3.352 6.7 6.7
17 0 0 0 0 0 0 0 0 3.352 -14.0
18 0 0 0 0 0 0 0 0 0 3.352

Spectra

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

Help

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PPM Amplitude Peak Type
1.0 standard
0.667107 standard
1.0 standard
0.667859 standard
1.0 standard
0.667615 standard
1.0 standard
0.66765 standard
1.0 standard
0.667707 standard
1.0 standard
0.667118 standard
1.0 standard
0.667368 standard
1.0 standard
0.667519 standard
1.0 standard
0.667206 standard
1.0 standard
0.667252 standard
1.0 standard
0.666763 standard
1.0 standard
0.66686 standard
1.0 standard
0.667972 standard
1.0 standard
0.667479 standard
1.0 standard
0.667349 standard
1.0 standard
0.666829 standard
1.0 standard
0.667854 standard
1.0 standard
0.667268 standard
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