N1-(4-cyanophenyl)acetamide
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.01802 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C9H8N2O/c1-7(12)11-9-4-2-8(6-10)3-5-9/h2-5H,1H3,(H,11,12) | |
| Note 1 | 16,17?18,19 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| N1-(4-cyanophenyl)acetamide | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 13 | 14 | 15 | 16 | 17 | 18 | 19 | |
|---|---|---|---|---|---|---|---|
| 13 | 2.191 | -14.0 | -14.0 | 0 | 0 | 0 | 0 |
| 14 | 0 | 2.191 | -14.0 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 2.191 | 0 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 7.762 | 1.5 | 8.417 | 0 |
| 17 | 0 | 0 | 0 | 0 | 7.762 | 0 | 8.417 |
| 18 | 0 | 0 | 0 | 0 | 0 | 7.636 | 1.5 |
| 19 | 0 | 0 | 0 | 0 | 0 | 0 | 7.636 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.19052 | 1.0 | standard |
| 7.62828 | 0.253493 | standard |
| 7.64215 | 0.313491 | standard |
| 7.75582 | 0.31326 | standard |
| 7.76969 | 0.253363 | standard |
| 2.19052 | 1.0 | standard |
| 7.46897 | 0.0525592 | standard |
| 7.69898 | 0.909871 | standard |
| 7.929 | 0.0525421 | standard |
| 2.19052 | 1.0 | standard |
| 7.53255 | 0.0813813 | standard |
| 7.67783 | 0.594109 | standard |
| 7.72008 | 0.594606 | standard |
| 7.86542 | 0.0813735 | standard |
| 2.19052 | 1.0 | standard |
| 7.5631 | 0.109003 | standard |
| 7.67058 | 0.499463 | standard |
| 7.72739 | 0.499463 | standard |
| 7.83487 | 0.109003 | standard |
| 2.19052 | 1.0 | standard |
| 7.57277 | 0.121014 | standard |
| 7.66797 | 0.474067 | standard |
| 7.73 | 0.474068 | standard |
| 7.82518 | 0.121136 | standard |
| 2.19052 | 1.0 | standard |
| 7.58031 | 0.132161 | standard |
| 7.66569 | 0.454641 | standard |
| 7.73225 | 0.45435 | standard |
| 7.81766 | 0.132156 | standard |
| 2.19052 | 1.0 | standard |
| 7.61122 | 0.197242 | standard |
| 7.65323 | 0.369708 | standard |
| 7.74474 | 0.369698 | standard |
| 7.78675 | 0.197248 | standard |
| 2.19052 | 1.0 | standard |
| 7.62007 | 0.22439 | standard |
| 7.64799 | 0.341714 | standard |
| 7.74994 | 0.341384 | standard |
| 7.77783 | 0.224556 | standard |
| 2.19052 | 1.0 | standard |
| 7.62431 | 0.239033 | standard |
| 7.6452 | 0.327502 | standard |
| 7.75277 | 0.327508 | standard |
| 7.77366 | 0.239214 | standard |
| 2.19052 | 1.0 | standard |
| 7.6267 | 0.247966 | standard |
| 7.64342 | 0.319408 | standard |
| 7.75454 | 0.319455 | standard |
| 7.77126 | 0.247931 | standard |
| 2.19052 | 1.0 | standard |
| 7.62828 | 0.253493 | standard |
| 7.64215 | 0.313584 | standard |
| 7.75582 | 0.31326 | standard |
| 7.76969 | 0.253437 | standard |
| 2.19052 | 1.0 | standard |
| 7.62936 | 0.257729 | standard |
| 7.64126 | 0.309561 | standard |
| 7.75671 | 0.309561 | standard |
| 7.76861 | 0.257729 | standard |
| 2.19052 | 1.0 | standard |
| 7.62975 | 0.2591 | standard |
| 7.64089 | 0.308272 | standard |
| 7.757 | 0.307677 | standard |
| 7.76822 | 0.259056 | standard |
| 2.19052 | 1.0 | standard |
| 7.63014 | 0.260355 | standard |
| 7.64057 | 0.307696 | standard |
| 7.7574 | 0.307833 | standard |
| 7.76783 | 0.260239 | standard |
| 2.19052 | 1.0 | standard |
| 7.63081 | 0.264103 | standard |
| 7.64008 | 0.304293 | standard |
| 7.75789 | 0.303776 | standard |
| 7.76713 | 0.263129 | standard |
| 2.19052 | 1.0 | standard |
| 7.63103 | 0.265116 | standard |
| 7.63982 | 0.302136 | standard |
| 7.75808 | 0.301579 | standard |
| 7.76694 | 0.265061 | standard |
| 2.19052 | 1.0 | standard |
| 7.63133 | 0.267449 | standard |
| 7.63958 | 0.302214 | standard |
| 7.75828 | 0.300397 | standard |
| 7.76664 | 0.26735 | standard |
| 2.19052 | 1.0 | standard |
| 7.63231 | 0.269186 | standard |
| 7.6387 | 0.298855 | standard |
| 7.75927 | 0.298857 | standard |
| 7.76566 | 0.269185 | standard |