4-(Dimethylamino)-3,5-difluorobenzamide
Simulation outputs:
|
Parameter | Value | |||||
| Field strength | 600.01(MHz) | ||||||
| RMSD of the fit | 0.03849 | ||||||
| Temperature | 298 K | ||||||
| pH | 7.4 | ||||||
| InChI | InChI=1S/C9H10F2N2O/c1-13(2)8-6(10)3-5(9(12)14)4-7(8)11/h3-4H,1-2H3,(H2,12,14) | ||||||
| Note 1 | peak from 21,22 has extra ampitude at base | ||||||
| Additional coupling constants |
|
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4-(Dimethylamino)-3,5-difluorobenzamide | 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 | |
|---|---|---|---|---|---|---|---|---|
| 15 | 2.864 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 2.864 | -14.0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 2.864 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 2.864 | -14.0 | -14.0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 2.864 | -14.0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 2.864 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 7.426 | 1.5 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.426 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.8638 | 1.0 | standard |
| 7.41751 | 0.224462 | standard |
| 7.43365 | 0.224462 | standard |
| 2.8638 | 1.0 | standard |
| 7.30454 | 0.224357 | standard |
| 7.54662 | 0.224354 | standard |
| 2.8638 | 1.0 | standard |
| 7.34489 | 0.224359 | standard |
| 7.50627 | 0.224359 | standard |
| 2.8638 | 1.0 | standard |
| 7.36506 | 0.224395 | standard |
| 7.4861 | 0.224394 | standard |
| 2.8638 | 1.0 | standard |
| 7.37178 | 0.224425 | standard |
| 7.47937 | 0.224424 | standard |
| 2.8638 | 1.0 | standard |
| 7.37716 | 0.22455 | standard |
| 7.47399 | 0.22455 | standard |
| 2.8638 | 1.0 | standard |
| 7.40137 | 0.224588 | standard |
| 7.44978 | 0.224588 | standard |
| 2.8638 | 1.0 | standard |
| 7.40944 | 0.224617 | standard |
| 7.44172 | 0.224617 | standard |
| 2.8638 | 1.0 | standard |
| 7.41347 | 0.224434 | standard |
| 7.43768 | 0.224434 | standard |
| 2.8638 | 1.0 | standard |
| 7.41589 | 0.224411 | standard |
| 7.43526 | 0.224411 | standard |
| 2.8638 | 1.0 | standard |
| 7.41751 | 0.224442 | standard |
| 7.43365 | 0.224442 | standard |
| 2.8638 | 1.0 | standard |
| 7.41866 | 0.224537 | standard |
| 7.43249 | 0.224537 | standard |
| 2.8638 | 1.0 | standard |
| 7.41912 | 0.2244 | standard |
| 7.43203 | 0.2244 | standard |
| 2.8638 | 1.0 | standard |
| 7.41953 | 0.224772 | standard |
| 7.43163 | 0.224772 | standard |
| 2.8638 | 1.0 | standard |
| 7.4202 | 0.224456 | standard |
| 7.43096 | 0.224456 | standard |
| 2.8638 | 1.0 | standard |
| 7.42048 | 0.224666 | standard |
| 7.43067 | 0.224666 | standard |
| 2.8638 | 1.0 | standard |
| 7.42074 | 0.224432 | standard |
| 7.43042 | 0.224432 | standard |
| 2.8638 | 1.0 | standard |
| 7.42185 | 0.224505 | standard |
| 7.4293 | 0.224505 | standard |