N-methyl-N-(4-pyrimidin-5-ylbenzyl)amine
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.01991 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C12H13N3/c1-13-6-10-2-4-11(5-3-10)12-7-14-9-15-8-12/h2-5,7-9,13H,6H2,1H3 | |
| Note 1 | 19,20?21,22 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| N-methyl-N-(4-pyrimidin-5-ylbenzyl)amine | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 16 | 2.758 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 2.758 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 2.758 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 7.825 | 1.5 | 8.214 | 0 | 0 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 7.825 | 0 | 8.214 | 0 | 0 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 7.652 | 1.5 | 0 | 0 | 0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 7.652 | 0 | 0 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.303 | -14.0 | 0 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.303 | 0 | 0 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 9.1 | 1.5 | 0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 9.1 | 0 |
| 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 9.136 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.75777 | 1.0 | standard |
| 4.30279 | 0.664651 | standard |
| 7.64505 | 0.262992 | standard |
| 7.65861 | 0.305432 | standard |
| 7.81812 | 0.306541 | standard |
| 7.83168 | 0.262 | standard |
| 9.10044 | 0.667028 | standard |
| 9.13555 | 0.334607 | standard |
| 2.75777 | 1.0 | standard |
| 4.30279 | 0.665981 | standard |
| 7.49902 | 0.0762171 | standard |
| 7.71282 | 0.636105 | standard |
| 7.76386 | 0.636267 | standard |
| 7.9776 | 0.0764521 | standard |
| 9.10268 | 0.784398 | standard |
| 2.75777 | 1.0 | standard |
| 4.30279 | 0.665912 | standard |
| 7.55865 | 0.11419 | standard |
| 7.69834 | 0.4906 | standard |
| 7.77831 | 0.490908 | standard |
| 7.91809 | 0.114243 | standard |
| 9.10106 | 0.728694 | standard |
| 9.13241 | 0.463806 | standard |
| 2.75777 | 1.0 | standard |
| 4.30279 | 0.666018 | standard |
| 7.58621 | 0.144293 | standard |
| 7.68997 | 0.437589 | standard |
| 7.78672 | 0.437224 | standard |
| 7.89052 | 0.144275 | standard |
| 9.10066 | 0.704151 | standard |
| 9.13458 | 0.410044 | standard |
| 2.75777 | 1.0 | standard |
| 4.30279 | 0.666702 | standard |
| 7.59483 | 0.156496 | standard |
| 7.68677 | 0.421166 | standard |
| 7.78984 | 0.421138 | standard |
| 7.88179 | 0.156486 | standard |
| 9.10058 | 0.697248 | standard |
| 9.13494 | 0.394746 | standard |
| 2.75777 | 1.0 | standard |
| 4.30279 | 0.666697 | standard |
| 7.60161 | 0.166437 | standard |
| 7.68415 | 0.40808 | standard |
| 7.7925 | 0.40823 | standard |
| 7.87509 | 0.166491 | standard |
| 9.10054 | 0.692152 | standard |
| 9.13514 | 0.384015 | standard |
| 2.75777 | 1.0 | standard |
| 4.30279 | 0.666806 | standard |
| 7.62924 | 0.221319 | standard |
| 7.6701 | 0.346752 | standard |
| 7.80652 | 0.346922 | standard |
| 7.84742 | 0.221056 | standard |
| 9.10044 | 0.674427 | standard |
| 9.13552 | 0.347188 | standard |
| 2.75777 | 1.0 | standard |
| 4.30279 | 0.66396 | standard |
| 7.63744 | 0.24174 | standard |
| 7.66461 | 0.326042 | standard |
| 7.81208 | 0.325612 | standard |
| 7.83929 | 0.24115 | standard |
| 9.10044 | 0.669044 | standard |
| 9.13554 | 0.338823 | standard |
| 2.75777 | 1.0 | standard |
| 4.30279 | 0.666322 | standard |
| 7.64131 | 0.252259 | standard |
| 7.66166 | 0.3164 | standard |
| 7.81503 | 0.316098 | standard |
| 7.83542 | 0.251476 | standard |
| 9.10044 | 0.668965 | standard |
| 9.13555 | 0.337011 | standard |
| 2.75777 | 1.0 | standard |
| 4.30279 | 0.666255 | standard |
| 7.64357 | 0.258061 | standard |
| 7.65978 | 0.309732 | standard |
| 7.81684 | 0.310014 | standard |
| 7.83316 | 0.258251 | standard |
| 9.10044 | 0.667653 | standard |
| 9.13555 | 0.33545 | standard |
| 2.75777 | 1.0 | standard |
| 4.30279 | 0.665514 | standard |
| 7.64505 | 0.263127 | standard |
| 7.65861 | 0.30559 | standard |
| 7.81812 | 0.3067 | standard |
| 7.83168 | 0.262134 | standard |
| 9.10044 | 0.66737 | standard |
| 9.13555 | 0.334794 | standard |
| 2.75777 | 1.0 | standard |
| 4.30279 | 0.666569 | standard |
| 7.64602 | 0.265237 | standard |
| 7.65772 | 0.302545 | standard |
| 7.819 | 0.302697 | standard |
| 7.8306 | 0.265389 | standard |
| 9.10044 | 0.667171 | standard |
| 9.13555 | 0.334412 | standard |
| 2.75777 | 1.0 | standard |
| 4.30279 | 0.666237 | standard |
| 7.64641 | 0.266194 | standard |
| 7.65733 | 0.300753 | standard |
| 7.81936 | 0.301822 | standard |
| 7.83021 | 0.265861 | standard |
| 9.10044 | 0.666978 | standard |
| 9.13555 | 0.33421 | standard |
| 2.75777 | 1.0 | standard |
| 4.30279 | 0.66792 | standard |
| 7.64681 | 0.267281 | standard |
| 7.65704 | 0.3001 | standard |
| 7.81969 | 0.302082 | standard |
| 7.82981 | 0.269044 | standard |
| 9.10044 | 0.667593 | standard |
| 9.13555 | 0.334431 | standard |
| 2.75777 | 1.0 | standard |
| 4.30279 | 0.666576 | standard |
| 7.6474 | 0.269178 | standard |
| 7.65644 | 0.298235 | standard |
| 7.82018 | 0.298272 | standard |
| 7.82922 | 0.269207 | standard |
| 9.10044 | 0.666967 | standard |
| 9.13555 | 0.333984 | standard |
| 2.75777 | 1.0 | standard |
| 4.30279 | 0.665051 | standard |
| 7.6477 | 0.270177 | standard |
| 7.65625 | 0.297841 | standard |
| 7.82037 | 0.296168 | standard |
| 7.82903 | 0.270582 | standard |
| 9.10044 | 0.666327 | standard |
| 9.13555 | 0.333595 | standard |
| 2.75777 | 1.0 | standard |
| 4.30279 | 0.667055 | standard |
| 7.64789 | 0.272045 | standard |
| 7.65605 | 0.295858 | standard |
| 7.82068 | 0.298381 | standard |
| 7.82873 | 0.272202 | standard |
| 9.10044 | 0.667088 | standard |
| 9.13555 | 0.33395 | standard |
| 2.75777 | 1.0 | standard |
| 4.30279 | 0.665493 | standard |
| 7.64887 | 0.274122 | standard |
| 7.65517 | 0.29175 | standard |
| 7.82156 | 0.294126 | standard |
| 7.82774 | 0.277116 | standard |
| 9.10044 | 0.666326 | standard |
| 9.13555 | 0.333431 | standard |