2-{[5-(Trifluoromethyl)-2-pyridyl]oxy}acetonitrile
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.06443 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H5F3N2O/c9-8(10,11)6-1-2-7(13-5-6)14-4-3-12/h1-2,5H,4H2 | |
| Note 1 | 17,18 @5.05? (partially saturated?) |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-{[5-(Trifluoromethyl)-2-pyridyl]oxy}acetonitrile | 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 | |
|---|---|---|---|---|---|
| 15 | 7.86 | 7.405 | 0 | 0 | 1.497 |
| 16 | 0 | 6.785 | 0 | 0 | 0 |
| 17 | 0 | 0 | 5.05 | -14.0 | 0 |
| 18 | 0 | 0 | 0 | 5.05 | 0 |
| 19 | 0 | 0 | 0 | 0 | 8.26 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 5.04987 | 1.0 | standard |
| 6.77879 | 0.254441 | standard |
| 6.79118 | 0.254441 | standard |
| 7.85262 | 0.17125 | standard |
| 7.85445 | 0.172661 | standard |
| 7.86489 | 0.172661 | standard |
| 7.86672 | 0.17125 | standard |
| 8.25867 | 0.334447 | standard |
| 8.2605 | 0.334446 | standard |
| 5.04987 | 1.0 | standard |
| 6.68484 | 0.212466 | standard |
| 6.8694 | 0.295122 | standard |
| 7.76227 | 0.194979 | standard |
| 7.78905 | 0.207871 | standard |
| 7.94933 | 0.14093 | standard |
| 7.97418 | 0.156549 | standard |
| 8.2456 | 0.350768 | standard |
| 8.27159 | 0.321902 | standard |
| 5.04987 | 1.0 | standard |
| 6.71992 | 0.226315 | standard |
| 6.84312 | 0.282145 | standard |
| 7.79264 | 0.186213 | standard |
| 7.81095 | 0.195753 | standard |
| 7.91597 | 0.150152 | standard |
| 7.93424 | 0.159198 | standard |
| 8.25022 | 0.344415 | standard |
| 8.26824 | 0.325626 | standard |
| 5.04987 | 1.0 | standard |
| 6.73681 | 0.233314 | standard |
| 6.82929 | 0.275373 | standard |
| 7.80872 | 0.182332 | standard |
| 7.82245 | 0.189981 | standard |
| 7.901 | 0.155188 | standard |
| 7.91494 | 0.161343 | standard |
| 8.25256 | 0.341391 | standard |
| 8.26626 | 0.327383 | standard |
| 5.04987 | 1.0 | standard |
| 6.74236 | 0.235662 | standard |
| 6.82454 | 0.27309 | standard |
| 7.81408 | 0.180606 | standard |
| 7.82646 | 0.187674 | standard |
| 7.89617 | 0.157006 | standard |
| 7.90859 | 0.162233 | standard |
| 8.25329 | 0.340239 | standard |
| 8.26555 | 0.327769 | standard |
| 5.04987 | 1.0 | standard |
| 6.74677 | 0.237546 | standard |
| 6.82072 | 0.271259 | standard |
| 7.81848 | 0.179666 | standard |
| 7.8296 | 0.186189 | standard |
| 7.89248 | 0.158986 | standard |
| 7.90346 | 0.163445 | standard |
| 8.25391 | 0.339346 | standard |
| 8.265 | 0.328121 | standard |
| 5.04987 | 1.0 | standard |
| 6.7662 | 0.246053 | standard |
| 6.80317 | 0.262961 | standard |
| 7.83871 | 0.176919 | standard |
| 7.84421 | 0.178255 | standard |
| 7.87558 | 0.166289 | standard |
| 7.88125 | 0.164818 | standard |
| 8.25684 | 0.334514 | standard |
| 8.26233 | 0.334511 | standard |
| 5.04987 | 1.0 | standard |
| 6.77254 | 0.25168 | standard |
| 6.79722 | 0.257319 | standard |
| 7.84561 | 0.173129 | standard |
| 7.84928 | 0.174509 | standard |
| 7.87025 | 0.170795 | standard |
| 7.87392 | 0.169385 | standard |
| 8.25771 | 0.334487 | standard |
| 8.26136 | 0.334487 | standard |
| 5.04987 | 1.0 | standard |
| 6.77571 | 0.254514 | standard |
| 6.79415 | 0.254514 | standard |
| 7.8491 | 0.170331 | standard |
| 7.85193 | 0.171779 | standard |
| 7.86764 | 0.173531 | standard |
| 7.8703 | 0.172173 | standard |
| 8.25812 | 0.332678 | standard |
| 8.26095 | 0.332678 | standard |
| 5.04987 | 1.0 | standard |
| 6.7776 | 0.254501 | standard |
| 6.79237 | 0.254501 | standard |
| 7.8512 | 0.171221 | standard |
| 7.85339 | 0.172618 | standard |
| 7.86591 | 0.170517 | standard |
| 7.86827 | 0.169008 | standard |
| 8.25844 | 0.334442 | standard |
| 8.26063 | 0.334442 | standard |
| 5.04987 | 1.0 | standard |
| 6.77879 | 0.254441 | standard |
| 6.79118 | 0.254441 | standard |
| 7.85262 | 0.171251 | standard |
| 7.85445 | 0.172662 | standard |
| 7.86489 | 0.172663 | standard |
| 7.86672 | 0.171252 | standard |
| 8.25867 | 0.33445 | standard |
| 8.2605 | 0.33445 | standard |
| 5.04987 | 1.0 | standard |
| 6.77968 | 0.254452 | standard |
| 6.79029 | 0.254452 | standard |
| 7.85368 | 0.172644 | standard |
| 7.85517 | 0.173978 | standard |
| 7.86413 | 0.170946 | standard |
| 7.86579 | 0.169439 | standard |
| 8.25871 | 0.330932 | standard |
| 8.26036 | 0.330932 | standard |
| 5.04987 | 1.0 | standard |
| 6.78008 | 0.254529 | standard |
| 6.78989 | 0.254529 | standard |
| 7.85404 | 0.171247 | standard |
| 7.8555 | 0.172693 | standard |
| 7.86383 | 0.172693 | standard |
| 7.86529 | 0.171248 | standard |
| 8.25881 | 0.334412 | standard |
| 8.26026 | 0.334412 | standard |
| 5.04987 | 1.0 | standard |
| 6.78037 | 0.25451 | standard |
| 6.78959 | 0.25451 | standard |
| 7.85431 | 0.170276 | standard |
| 7.85572 | 0.171686 | standard |
| 7.86361 | 0.171686 | standard |
| 7.86502 | 0.170276 | standard |
| 8.25888 | 0.332692 | standard |
| 8.26029 | 0.332692 | standard |
| 5.04987 | 1.0 | standard |
| 6.78087 | 0.254475 | standard |
| 6.7891 | 0.254475 | standard |
| 7.85501 | 0.17406 | standard |
| 7.85611 | 0.175358 | standard |
| 7.86322 | 0.175358 | standard |
| 7.86432 | 0.174061 | standard |
| 8.25899 | 0.340137 | standard |
| 8.26008 | 0.340137 | standard |
| 5.04987 | 1.0 | standard |
| 6.78107 | 0.254434 | standard |
| 6.7889 | 0.254434 | standard |
| 7.85517 | 0.170281 | standard |
| 7.85635 | 0.171692 | standard |
| 7.86298 | 0.171692 | standard |
| 7.86417 | 0.170281 | standard |
| 8.25895 | 0.332668 | standard |
| 8.26013 | 0.332668 | standard |
| 5.04987 | 1.0 | standard |
| 6.78127 | 0.254439 | standard |
| 6.7887 | 0.254439 | standard |
| 7.85546 | 0.171286 | standard |
| 7.85655 | 0.172709 | standard |
| 7.86278 | 0.172709 | standard |
| 7.86387 | 0.171286 | standard |
| 8.25904 | 0.334433 | standard |
| 8.26013 | 0.334433 | standard |
| 5.04987 | 1.0 | standard |
| 6.78216 | 0.254393 | standard |
| 6.78791 | 0.254393 | standard |
| 7.85639 | 0.168704 | standard |
| 7.8573 | 0.170264 | standard |
| 7.86203 | 0.170264 | standard |
| 7.86295 | 0.168704 | standard |
| 8.25908 | 0.329382 | standard |
| 8.25999 | 0.329382 | standard |