Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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External links:

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pKa (R. Williams)

1H NMR (Hans J. Reich)

3-Methyl-1,2-dihydropyridin-2-one

Simulation outputs:

InChI=1S/C6H7NO/c1-5-3-2-4-7-6(5)8/h2-4H,1H3,(H,7,8) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02827
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H7NO/c1-5-3-2-4-7-6(5)8/h2-4H,1H3,(H,7,8)
Note 1 13?14

Sample description:

Compound Type Concentration
3-Methyl-1,2-dihydropyridin-2-one Solute 75uM
DSS Reference 15uM
bis-Tris-d19 Buffer 11mM
NaCl . 150mM
NaN3 . 0.04%.
Na Formate . 200uM
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Spin System Matrix

9 10 11 12 13 14
9 2.1 -14.0 -14.0 0 0 0
10 0 2.1 -14.0 0 0 0
11 0 0 2.1 0 0 0
12 0 0 0 6.515 7.26 6.955
13 0 0 0 0 7.403 0
14 0 0 0 0 0 7.602

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
0.0896047 standard
0.170132 standard
0.0896973 standard
0.172009 standard
0.172033 standard
0.172463 standard
0.172477 standard
1.0 standard
0.0636991 standard
0.162 standard
0.12395 standard
0.210912 standard
0.3077 standard
0.151528 standard
1.0 standard
0.071622 standard
0.166639 standard
0.111657 standard
0.196238 standard
0.1653 standard
0.201388 standard
0.158133 standard
1.0 standard
0.0757465 standard
0.168042 standard
0.105796 standard
0.189989 standard
0.1599 standard
0.189754 standard
0.160337 standard
1.0 standard
0.0768653 standard
0.168466 standard
0.103892 standard
0.188257 standard
0.160974 standard
0.187415 standard
0.162319 standard
1.0 standard
0.078327 standard
0.168831 standard
0.102212 standard
0.18654 standard
0.16163 standard
0.185429 standard
0.163386 standard
1.0 standard
0.0848902 standard
0.169916 standard
0.0944367 standard
0.178392 standard
0.166286 standard
0.176384 standard
0.169213 standard
1.0 standard
0.0882603 standard
0.170087 standard
0.0910193 standard
0.173995 standard
0.170374 standard
0.17351 standard
0.171755 standard
1.0 standard
0.0892137 standard
0.169864 standard
0.0900685 standard
0.172932 standard
0.171297 standard
0.172605 standard
0.172585 standard
1.0 standard
0.0895483 standard
0.169997 standard
0.0890348 standard
0.171934 standard
0.171393 standard
0.172349 standard
0.171851 standard
1.0 standard
0.0895957 standard
0.17015 standard
0.0896443 standard
0.172026 standard
0.17197 standard
0.172481 standard
0.172414 standard
1.0 standard
0.0896388 standard
0.170351 standard
0.0890543 standard
0.17206 standard
0.171594 standard
0.172486 standard
0.172016 standard
1.0 standard
0.0894932 standard
0.170199 standard
0.0896013 standard
0.172056 standard
0.171842 standard
0.172502 standard
0.172284 standard
1.0 standard
0.0897122 standard
0.169928 standard
0.0896073 standard
0.172049 standard
0.172038 standard
0.172525 standard
0.17251 standard
1.0 standard
0.0896878 standard
0.170552 standard
0.0896867 standard
0.171955 standard
0.172051 standard
0.17249 standard
0.172583 standard
1.0 standard
0.0895145 standard
0.169848 standard
0.0888956 standard
0.171554 standard
0.171256 standard
0.171981 standard
0.171681 standard
1.0 standard
0.0896329 standard
0.170133 standard
0.0896329 standard
0.172032 standard
0.172033 standard
0.172486 standard
0.172485 standard
1.0 standard
0.0897317 standard
0.168691 standard
0.0888414 standard
0.172032 standard
0.171357 standard
0.172424 standard
0.171749 standard
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