2-Methyl-6-(trifluoromethyl)nicotinonitrile
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.04653 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H5F3N2/c1-5-6(4-12)2-3-7(13-5)8(9,10)11/h2-3H,1H3 | |
| Note 1 | 17?18 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-Methyl-6-(trifluoromethyl)nicotinonitrile | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 14 | 15 | 16 | 17 | 18 | |
|---|---|---|---|---|---|
| 14 | 2.805 | -14.0 | -14.0 | 0 | 0 |
| 15 | 0 | 2.805 | -14.0 | 0 | 0 |
| 16 | 0 | 0 | 2.805 | 0 | 0 |
| 17 | 0 | 0 | 0 | 7.864 | 9.508 |
| 18 | 0 | 0 | 0 | 0 | 8.395 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.80488 | 1.0 | standard |
| 7.85625 | 0.165165 | standard |
| 7.87211 | 0.171645 | standard |
| 8.38709 | 0.171725 | standard |
| 8.40296 | 0.165088 | standard |
| 2.80488 | 1.0 | standard |
| 7.72011 | 0.101456 | standard |
| 7.95781 | 0.236539 | standard |
| 8.30149 | 0.236904 | standard |
| 8.53906 | 0.101032 | standard |
| 2.80488 | 1.0 | standard |
| 7.77356 | 0.121463 | standard |
| 7.93202 | 0.21541 | standard |
| 8.32729 | 0.215938 | standard |
| 8.48575 | 0.120942 | standard |
| 2.80488 | 1.0 | standard |
| 7.79834 | 0.132341 | standard |
| 7.91714 | 0.204761 | standard |
| 8.34207 | 0.204604 | standard |
| 8.46086 | 0.132085 | standard |
| 2.80488 | 1.0 | standard |
| 7.80637 | 0.136289 | standard |
| 7.91198 | 0.200775 | standard |
| 8.34732 | 0.200848 | standard |
| 8.45293 | 0.136042 | standard |
| 2.80488 | 1.0 | standard |
| 7.81262 | 0.139397 | standard |
| 7.90762 | 0.196679 | standard |
| 8.35159 | 0.197546 | standard |
| 8.44668 | 0.138485 | standard |
| 2.80488 | 1.0 | standard |
| 7.83949 | 0.152336 | standard |
| 7.88699 | 0.182453 | standard |
| 8.37222 | 0.183033 | standard |
| 8.41971 | 0.151856 | standard |
| 2.80488 | 1.0 | standard |
| 7.84802 | 0.158667 | standard |
| 7.87975 | 0.178326 | standard |
| 8.37955 | 0.178326 | standard |
| 8.41129 | 0.158668 | standard |
| 2.80488 | 1.0 | standard |
| 7.85218 | 0.161714 | standard |
| 7.87598 | 0.174725 | standard |
| 8.38332 | 0.174775 | standard |
| 8.40712 | 0.161664 | standard |
| 2.80488 | 1.0 | standard |
| 7.85466 | 0.162963 | standard |
| 7.8737 | 0.173783 | standard |
| 8.3856 | 0.173852 | standard |
| 8.40464 | 0.162687 | standard |
| 2.80488 | 1.0 | standard |
| 7.85625 | 0.165486 | standard |
| 7.87211 | 0.171788 | standard |
| 8.38709 | 0.171792 | standard |
| 8.40296 | 0.165485 | standard |
| 2.80488 | 1.0 | standard |
| 7.85744 | 0.166735 | standard |
| 7.87102 | 0.170211 | standard |
| 8.38828 | 0.170273 | standard |
| 8.40177 | 0.166696 | standard |
| 2.80488 | 1.0 | standard |
| 7.85793 | 0.167505 | standard |
| 7.87062 | 0.169475 | standard |
| 8.38868 | 0.16947 | standard |
| 8.40137 | 0.167508 | standard |
| 2.80488 | 1.0 | standard |
| 7.85833 | 0.167395 | standard |
| 7.87023 | 0.169412 | standard |
| 8.38907 | 0.169405 | standard |
| 8.40097 | 0.166707 | standard |
| 2.80488 | 1.0 | standard |
| 7.85902 | 0.1685 | standard |
| 7.86953 | 0.16772 | standard |
| 8.38967 | 0.167686 | standard |
| 8.40028 | 0.168466 | standard |
| 2.80488 | 1.0 | standard |
| 7.85932 | 0.16687 | standard |
| 7.86934 | 0.168165 | standard |
| 8.38997 | 0.168467 | standard |
| 8.39998 | 0.16657 | standard |
| 2.80488 | 1.0 | standard |
| 7.85952 | 0.168467 | standard |
| 7.86904 | 0.168055 | standard |
| 8.39026 | 0.168512 | standard |
| 8.39969 | 0.167896 | standard |
| 2.80488 | 1.0 | standard |
| 7.86061 | 0.168507 | standard |
| 7.86795 | 0.168519 | standard |
| 8.39126 | 0.168461 | standard |
| 8.39859 | 0.168494 | standard |