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)

4-(1H-imidazol-1-ylmethyl)benzonitrile

Simulation outputs:

InChI=1S/C11H9N3/c12-7-10-1-3-11(4-2-10)8-14-6-5-13-9-14/h1-6,9H,8H2 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02253
Temperature 298 K
pH 7.4
InChI InChI=1S/C11H9N3/c12-7-10-1-3-11(4-2-10)8-14-6-5-13-9-14/h1-6,9H,8H2
Note 1 None

Sample description:

Compound Type Concentration
4-(1H-imidazol-1-ylmethyl)benzonitrile 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 23
15 7.775 1.5 8.431 0 0 0 0 0 0
16 0 7.775 0 8.431 0 0 0 0 0
17 0 0 7.392 1.5 0 0 0 0 0
18 0 0 0 7.392 0 0 0 0 0
19 0 0 0 0 7.106 0.08 0 0 0.4
20 0 0 0 0 0 7.2 0 0 0.4
21 0 0 0 0 0 0 5.363 -14.0 0
22 0 0 0 0 0 0 0 5.363 0
23 0 0 0 0 0 0 0 0 7.915

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
0.48137 standard
0.479193 standard
0.415391 standard
0.436 standard
0.435478 standard
0.415408 standard
0.467637 standard
1.0 standard
0.525604 standard
0.565582 standard
0.325636 standard
0.646669 standard
0.647253 standard
0.686066 standard
1.0 standard
0.500056 standard
0.507072 standard
0.298605 standard
0.572157 standard
0.572542 standard
0.324182 standard
0.49966 standard
1.0 standard
0.491541 standard
0.494687 standard
0.322671 standard
0.53532 standard
0.535919 standard
0.328761 standard
0.477925 standard
1.0 standard
0.488751 standard
0.491105 standard
0.332463 standard
0.523361 standard
0.523632 standard
0.336208 standard
0.474324 standard
1.0 standard
0.487559 standard
0.489397 standard
0.341065 standard
0.514167 standard
0.514136 standard
0.3437 standard
0.472191 standard
1.0 standard
0.482232 standard
0.482643 standard
0.381098 standard
0.469855 standard
0.470657 standard
0.381539 standard
0.467473 standard
1.0 standard
0.480841 standard
0.482149 standard
0.395438 standard
0.455903 standard
0.455989 standard
0.396303 standard
0.465887 standard
1.0 standard
0.480896 standard
0.480996 standard
0.403378 standard
0.447657 standard
0.449088 standard
0.402175 standard
0.466355 standard
1.0 standard
0.480389 standard
0.480453 standard
0.407667 standard
0.44378 standard
0.444238 standard
0.407316 standard
0.466227 standard
1.0 standard
0.481371 standard
0.479194 standard
0.415392 standard
0.436001 standard
0.435479 standard
0.415409 standard
0.467638 standard
1.0 standard
0.47895 standard
0.481451 standard
0.416297 standard
0.4345 standard
0.433893 standard
0.416847 standard
0.468276 standard
1.0 standard
0.482904 standard
0.482933 standard
0.419027 standard
0.432936 standard
0.435526 standard
0.416529 standard
0.46422 standard
1.0 standard
0.480586 standard
0.480611 standard
0.422434 standard
0.427095 standard
0.427206 standard
0.425255 standard
0.466111 standard
1.0 standard
0.480327 standard
0.475673 standard
0.423747 standard
0.427138 standard
0.427294 standard
0.423195 standard
0.465229 standard
1.0 standard
0.482044 standard
0.478184 standard
0.423968 standard
0.425618 standard
0.428703 standard
0.421655 standard
0.46186 standard
1.0 standard
0.480178 standard
0.480193 standard
0.422815 standard
0.429073 standard
0.426607 standard
0.425392 standard
0.466071 standard
1.0 standard
0.475058 standard
0.480382 standard
0.424507 standard
0.424925 standard
0.423957 standard
0.428049 standard
0.467502 standard
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