4-(1H-imidazol-1-ylmethyl)benzonitrile
Simulation outputs:
|
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 |
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 |
|---|---|---|
| 5.3627 | 1.0 | standard |
| 7.10553 | 0.48137 | standard |
| 7.19993 | 0.479193 | standard |
| 7.38497 | 0.415391 | standard |
| 7.39894 | 0.436 | standard |
| 7.76803 | 0.435478 | standard |
| 7.78199 | 0.415408 | standard |
| 7.91485 | 0.467637 | standard |
| 5.3627 | 1.0 | standard |
| 7.10611 | 0.525604 | standard |
| 7.20053 | 0.565582 | standard |
| 7.25262 | 0.325636 | standard |
| 7.47149 | 0.646669 | standard |
| 7.69549 | 0.647253 | standard |
| 7.91264 | 0.686066 | standard |
| 5.3627 | 1.0 | standard |
| 7.10563 | 0.500056 | standard |
| 7.19988 | 0.507072 | standard |
| 7.30927 | 0.298605 | standard |
| 7.44999 | 0.572157 | standard |
| 7.71698 | 0.572542 | standard |
| 7.85836 | 0.324182 | standard |
| 7.91443 | 0.49966 | standard |
| 5.3627 | 1.0 | standard |
| 7.10554 | 0.491541 | standard |
| 7.19991 | 0.494687 | standard |
| 7.33247 | 0.322671 | standard |
| 7.43757 | 0.53532 | standard |
| 7.7294 | 0.535919 | standard |
| 7.83449 | 0.328761 | standard |
| 7.91479 | 0.477925 | standard |
| 5.3627 | 1.0 | standard |
| 7.10553 | 0.488751 | standard |
| 7.19991 | 0.491105 | standard |
| 7.33983 | 0.332463 | standard |
| 7.43315 | 0.523361 | standard |
| 7.73381 | 0.523632 | standard |
| 7.82716 | 0.336208 | standard |
| 7.91483 | 0.474324 | standard |
| 5.3627 | 1.0 | standard |
| 7.10552 | 0.487559 | standard |
| 7.19992 | 0.489397 | standard |
| 7.34558 | 0.341065 | standard |
| 7.42946 | 0.514167 | standard |
| 7.73747 | 0.514136 | standard |
| 7.82136 | 0.3437 | standard |
| 7.91483 | 0.472191 | standard |
| 5.3627 | 1.0 | standard |
| 7.1055 | 0.482232 | standard |
| 7.19993 | 0.482643 | standard |
| 7.37002 | 0.381098 | standard |
| 7.41186 | 0.469855 | standard |
| 7.75511 | 0.470657 | standard |
| 7.79695 | 0.381539 | standard |
| 7.91486 | 0.467473 | standard |
| 5.3627 | 1.0 | standard |
| 7.10553 | 0.480841 | standard |
| 7.19993 | 0.482149 | standard |
| 7.37759 | 0.395438 | standard |
| 7.40553 | 0.455903 | standard |
| 7.76144 | 0.455989 | standard |
| 7.78927 | 0.396303 | standard |
| 7.91485 | 0.465887 | standard |
| 5.3627 | 1.0 | standard |
| 7.1055 | 0.480896 | standard |
| 7.19993 | 0.480996 | standard |
| 7.38133 | 0.403378 | standard |
| 7.40228 | 0.447657 | standard |
| 7.76469 | 0.449088 | standard |
| 7.78564 | 0.402175 | standard |
| 7.91486 | 0.466355 | standard |
| 5.3627 | 1.0 | standard |
| 7.1055 | 0.480389 | standard |
| 7.19993 | 0.480453 | standard |
| 7.3835 | 0.407667 | standard |
| 7.40021 | 0.44378 | standard |
| 7.76665 | 0.444238 | standard |
| 7.78337 | 0.407316 | standard |
| 7.91486 | 0.466227 | standard |
| 5.3627 | 1.0 | standard |
| 7.10553 | 0.481371 | standard |
| 7.19993 | 0.479194 | standard |
| 7.38497 | 0.415392 | standard |
| 7.39894 | 0.436001 | standard |
| 7.76803 | 0.435479 | standard |
| 7.78199 | 0.415409 | standard |
| 7.91485 | 0.467638 | standard |
| 5.3627 | 1.0 | standard |
| 7.10555 | 0.47895 | standard |
| 7.19995 | 0.481451 | standard |
| 7.38605 | 0.416297 | standard |
| 7.39795 | 0.4345 | standard |
| 7.76901 | 0.433893 | standard |
| 7.78091 | 0.416847 | standard |
| 7.91485 | 0.468276 | standard |
| 5.3627 | 1.0 | standard |
| 7.1055 | 0.482904 | standard |
| 7.19993 | 0.482933 | standard |
| 7.38645 | 0.419027 | standard |
| 7.39756 | 0.432936 | standard |
| 7.76941 | 0.435526 | standard |
| 7.78052 | 0.416529 | standard |
| 7.91485 | 0.46422 | standard |
| 5.3627 | 1.0 | standard |
| 7.1055 | 0.480586 | standard |
| 7.19993 | 0.480611 | standard |
| 7.38674 | 0.422434 | standard |
| 7.39727 | 0.427095 | standard |
| 7.7697 | 0.427206 | standard |
| 7.78012 | 0.425255 | standard |
| 7.91486 | 0.466111 | standard |
| 5.3627 | 1.0 | standard |
| 7.10553 | 0.480327 | standard |
| 7.19993 | 0.475673 | standard |
| 7.38733 | 0.423747 | standard |
| 7.39668 | 0.427138 | standard |
| 7.77029 | 0.427294 | standard |
| 7.77953 | 0.423195 | standard |
| 7.91485 | 0.465229 | standard |
| 5.3627 | 1.0 | standard |
| 7.10555 | 0.482044 | standard |
| 7.19995 | 0.478184 | standard |
| 7.38763 | 0.423968 | standard |
| 7.39648 | 0.425618 | standard |
| 7.77049 | 0.428703 | standard |
| 7.77934 | 0.421655 | standard |
| 7.91485 | 0.46186 | standard |
| 5.3627 | 1.0 | standard |
| 7.10555 | 0.480178 | standard |
| 7.19998 | 0.480193 | standard |
| 7.38782 | 0.422815 | standard |
| 7.39618 | 0.429073 | standard |
| 7.77068 | 0.426607 | standard |
| 7.77904 | 0.425392 | standard |
| 7.91486 | 0.466071 | standard |
| 5.3627 | 1.0 | standard |
| 7.10553 | 0.475058 | standard |
| 7.19993 | 0.480382 | standard |
| 7.3888 | 0.424507 | standard |
| 7.3953 | 0.424925 | standard |
| 7.77166 | 0.423957 | standard |
| 7.77805 | 0.428049 | standard |
| 7.91486 | 0.467502 | standard |