3-Acetylbenzonitrile
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03388 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C9H7NO/c1-7(11)9-4-2-3-8(5-9)6-10/h2-5H,1H3 | |
| Note 1 | 16?17 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 3-Acetylbenzonitrile | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 12 | 13 | 14 | 15 | 16 | 17 | 18 | |
|---|---|---|---|---|---|---|---|
| 12 | 2.687 | -14.0 | -14.0 | 0 | 0 | 0 | 0 |
| 13 | 0 | 2.687 | -14.0 | 0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 2.687 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 7.715 | 8.38 | 8.38 | 0 |
| 16 | 0 | 0 | 0 | 0 | 8.271 | 2.242 | 1.231 |
| 17 | 0 | 0 | 0 | 0 | 0 | 8.02 | 1.337 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 8.384 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.68705 | 1.0 | standard |
| 7.70033 | 0.0817391 | standard |
| 7.71431 | 0.168803 | standard |
| 7.72829 | 0.090421 | standard |
| 8.01371 | 0.0956241 | standard |
| 8.02757 | 0.088295 | standard |
| 8.26466 | 0.0903594 | standard |
| 8.27813 | 0.0890537 | standard |
| 8.27848 | 0.089048 | standard |
| 8.38453 | 0.229556 | standard |
| 2.68705 | 1.0 | standard |
| 7.46768 | 0.0305971 | standard |
| 7.67017 | 0.098819 | standard |
| 7.86773 | 0.207923 | standard |
| 7.97552 | 0.16748 | standard |
| 8.17002 | 0.155121 | standard |
| 8.36571 | 0.274232 | standard |
| 2.68705 | 1.0 | standard |
| 7.55579 | 0.042817 | standard |
| 7.69278 | 0.127051 | standard |
| 7.82524 | 0.148566 | standard |
| 7.97846 | 0.131067 | standard |
| 8.09385 | 0.0582861 | standard |
| 8.11299 | 0.0547631 | standard |
| 8.13511 | 0.0549321 | standard |
| 8.20136 | 0.115948 | standard |
| 8.38264 | 0.280005 | standard |
| 2.68705 | 1.0 | standard |
| 7.59829 | 0.0509703 | standard |
| 7.70142 | 0.146633 | standard |
| 7.80351 | 0.135084 | standard |
| 7.98387 | 0.118294 | standard |
| 8.07421 | 0.0614713 | standard |
| 8.21783 | 0.10703 | standard |
| 8.31962 | 0.0888001 | standard |
| 8.3847 | 0.238378 | standard |
| 2.68705 | 1.0 | standard |
| 7.61211 | 0.0540196 | standard |
| 7.70404 | 0.151905 | standard |
| 7.79533 | 0.129341 | standard |
| 7.98639 | 0.115488 | standard |
| 8.06821 | 0.0636 | standard |
| 8.2235 | 0.104795 | standard |
| 8.31406 | 0.0855421 | standard |
| 8.32664 | 0.0791101 | standard |
| 8.3401 | 0.0845351 | standard |
| 8.38474 | 0.235173 | standard |
| 2.68705 | 1.0 | standard |
| 7.62306 | 0.05662 | standard |
| 7.70594 | 0.15538 | standard |
| 7.78843 | 0.124814 | standard |
| 7.98875 | 0.112827 | standard |
| 8.06343 | 0.065715 | standard |
| 8.22809 | 0.103274 | standard |
| 8.30992 | 0.0841 | standard |
| 8.3314 | 0.0759436 | standard |
| 8.38471 | 0.233375 | standard |
| 2.68705 | 1.0 | standard |
| 7.67059 | 0.0698614 | standard |
| 7.71234 | 0.16605 | standard |
| 7.75407 | 0.104865 | standard |
| 8.00203 | 0.102594 | standard |
| 8.0428 | 0.077958 | standard |
| 8.24942 | 0.096572 | standard |
| 8.2908 | 0.0840354 | standard |
| 8.38461 | 0.229903 | standard |
| 2.68705 | 1.0 | standard |
| 7.68566 | 0.0752182 | standard |
| 7.71357 | 0.167792 | standard |
| 7.74143 | 0.0983184 | standard |
| 8.00756 | 0.0987415 | standard |
| 8.0349 | 0.0824112 | standard |
| 8.25672 | 0.0937312 | standard |
| 8.28455 | 0.0863746 | standard |
| 8.38456 | 0.229623 | standard |
| 2.68705 | 1.0 | standard |
| 7.69309 | 0.0778022 | standard |
| 7.71399 | 0.168333 | standard |
| 7.73493 | 0.0948669 | standard |
| 8.01058 | 0.096167 | standard |
| 8.0312 | 0.0853841 | standard |
| 8.26052 | 0.09196 | standard |
| 8.26137 | 0.0918649 | standard |
| 8.28136 | 0.087753 | standard |
| 8.38455 | 0.228823 | standard |
| 2.68705 | 1.0 | standard |
| 7.69745 | 0.0799751 | standard |
| 7.71421 | 0.168674 | standard |
| 7.73097 | 0.092399 | standard |
| 8.01234 | 0.0967412 | standard |
| 8.02894 | 0.0872375 | standard |
| 8.26326 | 0.092081 | standard |
| 8.27911 | 0.0878062 | standard |
| 8.38453 | 0.230246 | standard |
| 2.68705 | 1.0 | standard |
| 7.70033 | 0.0817391 | standard |
| 7.71431 | 0.168803 | standard |
| 7.72829 | 0.090421 | standard |
| 8.01371 | 0.0956251 | standard |
| 8.02757 | 0.0882961 | standard |
| 8.26465 | 0.0903606 | standard |
| 8.27813 | 0.0890574 | standard |
| 8.27848 | 0.089049 | standard |
| 8.38453 | 0.229557 | standard |
| 2.68705 | 1.0 | standard |
| 7.70241 | 0.0826511 | standard |
| 7.71431 | 0.168875 | standard |
| 7.72631 | 0.089461 | standard |
| 8.0147 | 0.0945118 | standard |
| 8.02639 | 0.0883298 | standard |
| 8.26577 | 0.0898132 | standard |
| 8.27714 | 0.090339 | standard |
| 8.38456 | 0.229419 | standard |
| 2.68705 | 1.0 | standard |
| 7.7032 | 0.0832321 | standard |
| 7.71441 | 0.168899 | standard |
| 7.72551 | 0.089262 | standard |
| 8.01499 | 0.0948356 | standard |
| 8.0259 | 0.087277 | standard |
| 8.2654 | 0.0892052 | standard |
| 8.26594 | 0.0891508 | standard |
| 8.27662 | 0.0885537 | standard |
| 8.27716 | 0.0885363 | standard |
| 8.38456 | 0.228334 | standard |
| 2.68705 | 1.0 | standard |
| 7.7039 | 0.084091 | standard |
| 7.71441 | 0.16824 | standard |
| 7.72482 | 0.088652 | standard |
| 8.01534 | 0.094845 | standard |
| 8.02565 | 0.0874633 | standard |
| 8.26579 | 0.0890571 | standard |
| 8.26618 | 0.088985 | standard |
| 8.2764 | 0.088992 | standard |
| 8.27679 | 0.0890641 | standard |
| 8.38457 | 0.229101 | standard |
| 2.68705 | 1.0 | standard |
| 7.70509 | 0.0843181 | standard |
| 7.71441 | 0.168968 | standard |
| 7.72373 | 0.087688 | standard |
| 8.01587 | 0.0936922 | standard |
| 8.02512 | 0.0901686 | standard |
| 8.26675 | 0.0904233 | standard |
| 8.27583 | 0.0904273 | standard |
| 8.38456 | 0.228688 | standard |
| 2.68705 | 1.0 | standard |
| 7.70558 | 0.084406 | standard |
| 7.71441 | 0.168974 | standard |
| 7.72323 | 0.087598 | standard |
| 8.01614 | 0.0947539 | standard |
| 8.02492 | 0.0912964 | standard |
| 8.26708 | 0.0890651 | standard |
| 8.2754 | 0.0890691 | standard |
| 8.38456 | 0.230006 | standard |
| 2.68705 | 1.0 | standard |
| 7.70608 | 0.0850731 | standard |
| 7.71441 | 0.168991 | standard |
| 7.72284 | 0.086913 | standard |
| 8.01626 | 0.092926 | standard |
| 8.02473 | 0.0909419 | standard |
| 8.26697 | 0.0902531 | standard |
| 8.2751 | 0.0881127 | standard |
| 8.27575 | 0.0876999 | standard |
| 8.38457 | 0.229001 | standard |
| 2.68705 | 1.0 | standard |
| 7.70806 | 0.0855421 | standard |
| 7.71451 | 0.169002 | standard |
| 7.72095 | 0.086417 | standard |
| 8.01735 | 0.0919367 | standard |
| 8.02374 | 0.0909021 | standard |
| 8.2683 | 0.0896428 | standard |
| 8.27469 | 0.0892597 | standard |
| 8.38457 | 0.228761 | standard |