[3-Chloro-5-(trifluoromethyl)-2-pyridyl]methylamine hydrochloride
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03656 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H6ClF3N2.ClH/c8-5-1-4(7(9,10)11)3-13-6(5)2-12;/h1,3H,2,12H2;1H | |
| Note 1 | 15,16 low intensity (saturated?) |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| [3-Chloro-5-(trifluoromethyl)-2-pyridyl]methylamine hydrochloride | 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 | |
|---|---|---|---|---|
| 14 | 8.317 | 0 | 0 | 1.731 |
| 15 | 0 | 4.531 | -14.0 | 0 |
| 16 | 0 | 0 | 4.531 | 0 |
| 17 | 0 | 0 | 0 | 8.44 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 4.53132 | 1.0 | standard |
| 8.31541 | 0.314409 | standard |
| 8.31784 | 0.318499 | standard |
| 8.43886 | 0.314923 | standard |
| 8.44143 | 0.310716 | standard |
| 4.53132 | 1.0 | standard |
| 8.33378 | 0.405728 | standard |
| 8.42306 | 0.405867 | standard |
| 4.53132 | 1.0 | standard |
| 8.30553 | 0.286344 | standard |
| 8.32821 | 0.368622 | standard |
| 8.4285 | 0.368355 | standard |
| 8.45139 | 0.285774 | standard |
| 4.53132 | 1.0 | standard |
| 8.30764 | 0.291255 | standard |
| 8.32545 | 0.352971 | standard |
| 8.43127 | 0.352971 | standard |
| 8.44908 | 0.291254 | standard |
| 4.53132 | 1.0 | standard |
| 8.30854 | 0.293238 | standard |
| 8.32452 | 0.348111 | standard |
| 8.4322 | 0.348111 | standard |
| 8.44818 | 0.293237 | standard |
| 4.53132 | 1.0 | standard |
| 8.30928 | 0.294766 | standard |
| 8.32379 | 0.344225 | standard |
| 8.43304 | 0.344737 | standard |
| 8.44741 | 0.295537 | standard |
| 4.53132 | 1.0 | standard |
| 8.313 | 0.304987 | standard |
| 8.32028 | 0.329545 | standard |
| 8.43654 | 0.329544 | standard |
| 8.44382 | 0.304987 | standard |
| 4.53132 | 1.0 | standard |
| 8.31419 | 0.308563 | standard |
| 8.31905 | 0.324931 | standard |
| 8.43765 | 0.323194 | standard |
| 8.44266 | 0.306585 | standard |
| 4.53132 | 1.0 | standard |
| 8.31474 | 0.30912 | standard |
| 8.31846 | 0.321519 | standard |
| 8.43827 | 0.321519 | standard |
| 8.44199 | 0.30912 | standard |
| 4.53132 | 1.0 | standard |
| 8.31515 | 0.313401 | standard |
| 8.3181 | 0.318337 | standard |
| 8.43872 | 0.318337 | standard |
| 8.44167 | 0.313401 | standard |
| 4.53132 | 1.0 | standard |
| 8.31541 | 0.314411 | standard |
| 8.31784 | 0.318502 | standard |
| 8.43886 | 0.314925 | standard |
| 8.44143 | 0.310717 | standard |
| 4.53132 | 1.0 | standard |
| 8.31557 | 0.314027 | standard |
| 8.31767 | 0.317548 | standard |
| 8.43905 | 0.317548 | standard |
| 8.44115 | 0.314027 | standard |
| 4.53132 | 1.0 | standard |
| 8.31566 | 0.317337 | standard |
| 8.31758 | 0.317339 | standard |
| 8.43913 | 0.312746 | standard |
| 8.44118 | 0.312744 | standard |
| 4.53132 | 1.0 | standard |
| 8.31576 | 0.320319 | standard |
| 8.31748 | 0.32032 | standard |
| 8.43922 | 0.315119 | standard |
| 8.44108 | 0.315117 | standard |
| 4.53132 | 1.0 | standard |
| 8.31583 | 0.318264 | standard |
| 8.31741 | 0.318265 | standard |
| 8.4393 | 0.31277 | standard |
| 8.44101 | 0.312769 | standard |
| 4.53132 | 1.0 | standard |
| 8.3158 | 0.312476 | standard |
| 8.31743 | 0.312477 | standard |
| 8.43941 | 0.318337 | standard |
| 8.4409 | 0.318336 | standard |
| 4.53132 | 1.0 | standard |
| 8.31592 | 0.319 | standard |
| 8.31732 | 0.319001 | standard |
| 8.43938 | 0.312762 | standard |
| 8.44092 | 0.312762 | standard |
| 4.53132 | 1.0 | standard |
| 8.31609 | 0.319654 | standard |
| 8.31715 | 0.319654 | standard |
| 8.43955 | 0.31156 | standard |
| 8.44075 | 0.31156 | standard |