N1,N1-dimethyl-4-(tert-butyl)benzamide
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02704 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C13H19NO/c1-13(2,3)11-8-6-10(7-9-11)12(15)14(4)5/h6-9H,1-5H3 | |
| Note 1 | 25,26,27?28,29,30 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| N1,N1-dimethyl-4-(tert-butyl)benzamide | 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 | 28 | 29 | 30 | 31 | 32 | 33 | 34 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 16 | 1.323 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 1.323 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 1.323 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 1.323 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 1.323 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 1.323 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 1.323 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1.323 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1.323 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.088 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.088 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.088 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 28 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.006 | 7.2 | 7.2 | 0 | 0 | 0 | 0 |
| 29 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.005 | 7.2 | 0 | 0 | 0 | 0 |
| 30 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.003 | 0 | 0 | 0 | 0 |
| 31 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.402 | 1.5 | 8.268 | 0 |
| 32 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.402 | 0 | 8.268 |
| 33 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.586 | 1.5 |
| 34 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.586 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.32294 | 1.0 | standard |
| 3.00471 | 0.30279 | standard |
| 3.08776 | 0.334095 | standard |
| 7.39479 | 0.0876671 | standard |
| 7.40846 | 0.101547 | standard |
| 7.57918 | 0.101425 | standard |
| 7.59284 | 0.0877647 | standard |
| 1.32294 | 1.0 | standard |
| 3.00531 | 0.361066 | standard |
| 3.08718 | 0.36136 | standard |
| 7.24957 | 0.0268861 | standard |
| 7.46395 | 0.202025 | standard |
| 7.5236 | 0.202025 | standard |
| 7.73796 | 0.0268731 | standard |
| 1.32294 | 1.0 | standard |
| 3.00484 | 0.345678 | standard |
| 3.08764 | 0.346336 | standard |
| 7.30898 | 0.0399711 | standard |
| 7.44929 | 0.159364 | standard |
| 7.53824 | 0.159327 | standard |
| 7.67865 | 0.0399591 | standard |
| 1.32294 | 1.0 | standard |
| 3.00476 | 0.339599 | standard |
| 3.08772 | 0.340804 | standard |
| 7.33624 | 0.0500441 | standard |
| 7.44057 | 0.14298 | standard |
| 7.547 | 0.143048 | standard |
| 7.6513 | 0.0500332 | standard |
| 1.32294 | 1.0 | standard |
| 3.00474 | 0.337796 | standard |
| 3.08774 | 0.339254 | standard |
| 7.34484 | 0.053996 | standard |
| 7.43733 | 0.137864 | standard |
| 7.55028 | 0.137867 | standard |
| 7.64269 | 0.054022 | standard |
| 1.32294 | 1.0 | standard |
| 3.00473 | 0.33638 | standard |
| 3.08774 | 0.338141 | standard |
| 7.35158 | 0.057421 | standard |
| 7.43454 | 0.133686 | standard |
| 7.55302 | 0.133798 | standard |
| 7.63603 | 0.0574282 | standard |
| 1.32294 | 1.0 | standard |
| 3.00472 | 0.32817 | standard |
| 3.08776 | 0.334606 | standard |
| 7.37899 | 0.0749012 | standard |
| 7.42015 | 0.114578 | standard |
| 7.56742 | 0.114698 | standard |
| 7.60854 | 0.0748746 | standard |
| 1.32294 | 1.0 | standard |
| 3.00471 | 0.321404 | standard |
| 3.08776 | 0.33388 | standard |
| 7.3872 | 0.0814291 | standard |
| 7.41449 | 0.108214 | standard |
| 7.57307 | 0.108043 | standard |
| 7.60045 | 0.0812701 | standard |
| 1.32294 | 1.0 | standard |
| 3.00471 | 0.31447 | standard |
| 3.08776 | 0.333898 | standard |
| 7.39106 | 0.084725 | standard |
| 7.41151 | 0.104861 | standard |
| 7.57602 | 0.104536 | standard |
| 7.59658 | 0.0844414 | standard |
| 1.32294 | 1.0 | standard |
| 3.00471 | 0.308058 | standard |
| 3.08776 | 0.334195 | standard |
| 7.39332 | 0.0865856 | standard |
| 7.40967 | 0.102556 | standard |
| 7.5779 | 0.102792 | standard |
| 7.59432 | 0.0866495 | standard |
| 1.32294 | 1.0 | standard |
| 3.00471 | 0.302839 | standard |
| 3.08776 | 0.334045 | standard |
| 7.39479 | 0.0876671 | standard |
| 7.40846 | 0.101547 | standard |
| 7.57918 | 0.101426 | standard |
| 7.59284 | 0.0877647 | standard |
| 1.32294 | 1.0 | standard |
| 3.00472 | 0.297426 | standard |
| 3.08776 | 0.334217 | standard |
| 7.39577 | 0.0887233 | standard |
| 7.40747 | 0.100981 | standard |
| 7.58006 | 0.100551 | standard |
| 7.59176 | 0.0887331 | standard |
| 1.32294 | 1.0 | standard |
| 3.00472 | 0.295156 | standard |
| 3.08776 | 0.334302 | standard |
| 7.39627 | 0.0894743 | standard |
| 7.40718 | 0.100094 | standard |
| 7.58046 | 0.100544 | standard |
| 7.59137 | 0.0889372 | standard |
| 1.32294 | 1.0 | standard |
| 3.00472 | 0.29299 | standard |
| 3.08776 | 0.334452 | standard |
| 7.39656 | 0.0893146 | standard |
| 7.40678 | 0.100132 | standard |
| 7.58075 | 0.0996434 | standard |
| 7.59097 | 0.089892 | standard |
| 1.32294 | 1.0 | standard |
| 3.00472 | 0.289093 | standard |
| 3.08776 | 0.334769 | standard |
| 7.39715 | 0.0900996 | standard |
| 7.4063 | 0.0991336 | standard |
| 7.58135 | 0.099898 | standard |
| 7.59038 | 0.0899725 | standard |
| 1.32294 | 1.0 | standard |
| 3.00472 | 0.287395 | standard |
| 3.08776 | 0.334798 | standard |
| 7.39745 | 0.0903572 | standard |
| 7.4061 | 0.0992667 | standard |
| 7.58154 | 0.0990892 | standard |
| 7.59019 | 0.0898747 | standard |
| 1.32294 | 1.0 | standard |
| 3.00472 | 0.28534 | standard |
| 3.08776 | 0.334499 | standard |
| 7.39764 | 0.0901226 | standard |
| 7.40591 | 0.0985689 | standard |
| 7.58174 | 0.0991719 | standard |
| 7.58989 | 0.0908615 | standard |
| 1.32294 | 1.0 | standard |
| 2.99543 | 0.00370045 | standard |
| 3.00469 | 0.27057 | standard |
| 3.01212 | 0.0055812 | standard |
| 3.08776 | 0.334278 | standard |
| 7.39862 | 0.09129 | standard |
| 7.40491 | 0.0984323 | standard |
| 7.58261 | 0.0976559 | standard |
| 7.5889 | 0.0920245 | standard |