6-Phenoxynicotinonitrile
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.04177 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C12H8N2O/c13-8-10-6-7-12(14-9-10)15-11-4-2-1-3-5-11/h1-7,9H | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 6-Phenoxynicotinonitrile | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | |
|---|---|---|---|---|---|---|---|---|
| 16 | 7.372 | 7.038 | 7.038 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 7.522 | 1.5 | 8.334 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 7.522 | 0 | 8.334 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 7.219 | 1.5 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 7.219 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 8.17 | 9.53 | 2.312 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 7.159 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.466 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.15104 | 0.546649 | standard |
| 7.16689 | 0.548438 | standard |
| 7.21165 | 0.91979 | standard |
| 7.22531 | 1.00002 | standard |
| 7.35961 | 0.250516 | standard |
| 7.37128 | 0.537304 | standard |
| 7.38298 | 0.332862 | standard |
| 7.50979 | 0.560055 | standard |
| 7.52248 | 0.847849 | standard |
| 7.53507 | 0.44501 | standard |
| 8.16075 | 0.345749 | standard |
| 8.16405 | 0.350421 | standard |
| 8.17658 | 0.350423 | standard |
| 8.17989 | 0.345753 | standard |
| 8.46484 | 0.673792 | standard |
| 8.46813 | 0.673791 | standard |
| 7.03275 | 0.319971 | standard |
| 7.29037 | 0.930552 | standard |
| 7.42468 | 1.0 | standard |
| 7.58894 | 0.196002 | standard |
| 8.04093 | 0.219752 | standard |
| 8.08822 | 0.249529 | standard |
| 8.32693 | 0.211667 | standard |
| 8.44381 | 0.414573 | standard |
| 8.48593 | 0.323764 | standard |
| 7.07542 | 0.36433 | standard |
| 7.13972 | 0.364039 | standard |
| 7.2425 | 0.85012 | standard |
| 7.34514 | 0.373861 | standard |
| 7.43988 | 1.0 | standard |
| 7.56236 | 0.308614 | standard |
| 8.08079 | 0.245646 | standard |
| 8.11299 | 0.271887 | standard |
| 8.24005 | 0.181761 | standard |
| 8.27152 | 0.219649 | standard |
| 8.45078 | 0.465095 | standard |
| 8.48251 | 0.400158 | standard |
| 7.09669 | 0.44976 | standard |
| 7.16321 | 0.565173 | standard |
| 7.21703 | 0.737683 | standard |
| 7.26018 | 1.0 | standard |
| 7.35628 | 0.349059 | standard |
| 7.45099 | 0.93564 | standard |
| 7.50732 | 0.332791 | standard |
| 7.54834 | 0.46758 | standard |
| 7.62056 | 0.16206 | standard |
| 8.10201 | 0.302565 | standard |
| 8.1263 | 0.329716 | standard |
| 8.22094 | 0.244106 | standard |
| 8.24516 | 0.274643 | standard |
| 8.45458 | 0.578646 | standard |
| 8.47872 | 0.519973 | standard |
| 7.10382 | 0.463115 | standard |
| 7.16999 | 0.633589 | standard |
| 7.20944 | 0.717745 | standard |
| 7.25555 | 1.0 | standard |
| 7.35875 | 0.340448 | standard |
| 7.42852 | 0.687138 | standard |
| 7.45824 | 0.840755 | standard |
| 7.54394 | 0.518843 | standard |
| 7.61078 | 0.179992 | standard |
| 8.10919 | 0.311534 | standard |
| 8.13083 | 0.337271 | standard |
| 8.21492 | 0.257865 | standard |
| 8.23655 | 0.284744 | standard |
| 8.45581 | 0.596902 | standard |
| 8.47742 | 0.543218 | standard |
| 7.10945 | 0.469962 | standard |
| 7.17553 | 0.694707 | standard |
| 7.2036 | 0.730534 | standard |
| 7.25232 | 1.0 | standard |
| 7.36077 | 0.339129 | standard |
| 7.42279 | 0.584922 | standard |
| 7.46323 | 0.786274 | standard |
| 7.54031 | 0.55751 | standard |
| 7.6029 | 0.196219 | standard |
| 8.11508 | 0.315542 | standard |
| 8.13454 | 0.33991 | standard |
| 8.21011 | 0.266556 | standard |
| 8.22972 | 0.290197 | standard |
| 8.45689 | 0.606473 | standard |
| 8.47627 | 0.557667 | standard |
| 7.1347 | 0.501361 | standard |
| 7.18324 | 0.727001 | standard |
| 7.19646 | 0.864967 | standard |
| 7.23739 | 1.00002 | standard |
| 7.33331 | 0.183607 | standard |
| 7.3681 | 0.420581 | standard |
| 7.40215 | 0.405491 | standard |
| 7.48812 | 0.636048 | standard |
| 7.52666 | 0.739612 | standard |
| 7.56275 | 0.314639 | standard |
| 8.14209 | 0.331392 | standard |
| 8.15198 | 0.348133 | standard |
| 8.1896 | 0.307123 | standard |
| 8.19951 | 0.316909 | standard |
| 8.46157 | 0.643123 | standard |
| 8.47144 | 0.616106 | standard |
| 7.14291 | 0.514625 | standard |
| 7.17466 | 0.565859 | standard |
| 7.20444 | 0.851724 | standard |
| 7.23156 | 1.0 | standard |
| 7.34671 | 0.211011 | standard |
| 7.36999 | 0.480594 | standard |
| 7.39312 | 0.369611 | standard |
| 7.49845 | 0.595854 | standard |
| 7.524 | 0.791168 | standard |
| 7.54872 | 0.372058 | standard |
| 8.15134 | 0.340572 | standard |
| 8.15794 | 0.347116 | standard |
| 8.183 | 0.325584 | standard |
| 8.18961 | 0.323428 | standard |
| 8.46323 | 0.648808 | standard |
| 8.46982 | 0.644126 | standard |
| 7.14697 | 0.534386 | standard |
| 7.17076 | 0.547191 | standard |
| 7.20809 | 0.88052 | standard |
| 7.22847 | 1.00003 | standard |
| 7.35323 | 0.229908 | standard |
| 7.37072 | 0.510744 | standard |
| 7.38815 | 0.350641 | standard |
| 7.50402 | 0.58026 | standard |
| 7.52315 | 0.815139 | standard |
| 7.54185 | 0.407133 | standard |
| 8.15605 | 0.341206 | standard |
| 8.16094 | 0.345671 | standard |
| 8.1798 | 0.341061 | standard |
| 8.18469 | 0.338373 | standard |
| 8.46398 | 0.658207 | standard |
| 8.46899 | 0.656336 | standard |
| 7.14945 | 0.541851 | standard |
| 7.16848 | 0.545069 | standard |
| 7.21023 | 0.901983 | standard |
| 7.22658 | 1.0001 | standard |
| 7.35708 | 0.24159 | standard |
| 7.37108 | 0.526739 | standard |
| 7.38505 | 0.339364 | standard |
| 7.5074 | 0.566456 | standard |
| 7.52271 | 0.832765 | standard |
| 7.53774 | 0.42824 | standard |
| 8.15882 | 0.341634 | standard |
| 8.16281 | 0.346302 | standard |
| 8.17782 | 0.346305 | standard |
| 8.18181 | 0.341641 | standard |
| 8.4645 | 0.665727 | standard |
| 8.46848 | 0.665725 | standard |
| 7.15104 | 0.546647 | standard |
| 7.16689 | 0.548436 | standard |
| 7.21165 | 0.919789 | standard |
| 7.22531 | 1.00002 | standard |
| 7.35958 | 0.25046 | standard |
| 7.37128 | 0.537271 | standard |
| 7.38298 | 0.332858 | standard |
| 7.50979 | 0.560053 | standard |
| 7.52248 | 0.847825 | standard |
| 7.53509 | 0.444651 | standard |
| 8.16075 | 0.34575 | standard |
| 8.16405 | 0.350422 | standard |
| 8.17658 | 0.350424 | standard |
| 8.17989 | 0.345754 | standard |
| 8.46484 | 0.673793 | standard |
| 8.46813 | 0.673792 | standard |
| 7.15213 | 0.546768 | standard |
| 7.1658 | 0.547874 | standard |
| 7.21266 | 0.93017 | standard |
| 7.22435 | 1.00007 | standard |
| 7.36141 | 0.255774 | standard |
| 7.37141 | 0.543327 | standard |
| 7.38142 | 0.326685 | standard |
| 7.51146 | 0.55269 | standard |
| 7.52238 | 0.841833 | standard |
| 7.53318 | 0.44956 | standard |
| 8.1621 | 0.347782 | standard |
| 8.16488 | 0.352352 | standard |
| 8.17564 | 0.349008 | standard |
| 8.17855 | 0.344243 | standard |
| 8.46511 | 0.677858 | standard |
| 8.46787 | 0.677857 | standard |
| 7.15262 | 0.550269 | standard |
| 7.16531 | 0.551155 | standard |
| 7.21306 | 0.933355 | standard |
| 7.22399 | 1.00038 | standard |
| 7.36213 | 0.259729 | standard |
| 7.37142 | 0.547325 | standard |
| 7.38082 | 0.32587 | standard |
| 7.51215 | 0.554288 | standard |
| 7.52232 | 0.854838 | standard |
| 7.53242 | 0.459722 | standard |
| 8.16268 | 0.349328 | standard |
| 8.16529 | 0.353982 | standard |
| 8.17534 | 0.353983 | standard |
| 8.17796 | 0.34933 | standard |
| 8.46519 | 0.680825 | standard |
| 8.46779 | 0.680825 | standard |
| 7.15302 | 0.549223 | standard |
| 7.16491 | 0.549945 | standard |
| 7.21341 | 0.931751 | standard |
| 7.22365 | 1.00004 | standard |
| 7.36272 | 0.260891 | standard |
| 7.37149 | 0.548466 | standard |
| 7.38023 | 0.323269 | standard |
| 7.51277 | 0.55167 | standard |
| 7.52232 | 0.850612 | standard |
| 7.53175 | 0.460697 | standard |
| 8.16316 | 0.349037 | standard |
| 8.1656 | 0.353662 | standard |
| 8.17504 | 0.353663 | standard |
| 8.17748 | 0.349039 | standard |
| 8.46527 | 0.680269 | standard |
| 8.4677 | 0.680268 | standard |
| 7.15371 | 0.553995 | standard |
| 7.16432 | 0.554505 | standard |
| 7.21399 | 0.945275 | standard |
| 7.2231 | 1.00037 | standard |
| 7.36371 | 0.266225 | standard |
| 7.37152 | 0.554469 | standard |
| 7.37934 | 0.322113 | standard |
| 7.51375 | 0.548963 | standard |
| 7.52224 | 0.863404 | standard |
| 7.53062 | 0.471723 | standard |
| 8.16392 | 0.351195 | standard |
| 8.16612 | 0.35589 | standard |
| 8.17451 | 0.355891 | standard |
| 8.17671 | 0.351196 | standard |
| 8.46534 | 0.684571 | standard |
| 8.46753 | 0.684571 | standard |
| 7.15401 | 0.553643 | standard |
| 7.16402 | 0.554071 | standard |
| 7.21429 | 0.950414 | standard |
| 7.22287 | 1.00027 | standard |
| 7.3642 | 0.267679 | standard |
| 7.37155 | 0.555328 | standard |
| 7.37894 | 0.320349 | standard |
| 7.51419 | 0.549896 | standard |
| 7.52222 | 0.855561 | standard |
| 7.53018 | 0.473448 | standard |
| 8.1642 | 0.349285 | standard |
| 8.16634 | 0.354165 | standard |
| 8.1742 | 0.354165 | standard |
| 8.17633 | 0.349286 | standard |
| 8.46543 | 0.680711 | standard |
| 8.46755 | 0.680711 | standard |
| 7.15421 | 0.56453 | standard |
| 7.16372 | 0.564904 | standard |
| 7.21448 | 0.981905 | standard |
| 7.22268 | 1.00045 | standard |
| 7.3646 | 0.274205 | standard |
| 7.37156 | 0.567288 | standard |
| 7.37855 | 0.32533 | standard |
| 7.51456 | 0.546858 | standard |
| 7.52222 | 0.875268 | standard |
| 7.52973 | 0.494417 | standard |
| 8.16449 | 0.354848 | standard |
| 8.16655 | 0.359837 | standard |
| 8.17411 | 0.364717 | standard |
| 8.17603 | 0.360084 | standard |
| 8.46553 | 0.701952 | standard |
| 8.46745 | 0.701952 | standard |
| 7.1553 | 0.566515 | standard |
| 7.16263 | 0.566683 | standard |
| 7.21544 | 0.989107 | standard |
| 7.22178 | 1.00077 | standard |
| 7.36628 | 0.280835 | standard |
| 7.37162 | 0.571224 | standard |
| 7.37706 | 0.31976 | standard |
| 7.51626 | 0.544814 | standard |
| 7.52215 | 0.886954 | standard |
| 7.52794 | 0.501798 | standard |
| 8.16585 | 0.359548 | standard |
| 8.16737 | 0.364366 | standard |
| 8.17317 | 0.364366 | standard |
| 8.17469 | 0.359548 | standard |
| 8.46568 | 0.700851 | standard |
| 8.4672 | 0.70085 | standard |