3-Cyanochromone
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.05939 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C10H5NO2/c11-5-7-6-13-9-4-2-1-3-8(9)10(7)12/h1-4,6H | |
| Note 1 | 18? broadened |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 3-Cyanochromone | 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 | 7.392 | 8.275 | 8.275 | 0 | 0 |
| 15 | 0 | 7.013 | 0 | 8.275 | 0 |
| 16 | 0 | 0 | 7.333 | 0 | 0 |
| 17 | 0 | 0 | 0 | 6.975 | 0 |
| 18 | 0 | 0 | 0 | 0 | 8.961 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 6.96695 | 0.347862 | standard |
| 6.98066 | 0.687523 | standard |
| 7.00058 | 0.373551 | standard |
| 7.01392 | 0.494294 | standard |
| 7.02749 | 0.206684 | standard |
| 7.32563 | 0.408118 | standard |
| 7.33937 | 0.631277 | standard |
| 7.37968 | 0.342484 | standard |
| 7.39307 | 0.49463 | standard |
| 7.40658 | 0.210359 | standard |
| 8.96068 | 1.0 | standard |
| 7.00446 | 0.963955 | standard |
| 7.32509 | 1.0 | standard |
| 8.96068 | 0.875599 | standard |
| 7.00382 | 0.989353 | standard |
| 7.17836 | 0.178883 | standard |
| 7.33576 | 1.0 | standard |
| 8.96068 | 0.903873 | standard |
| 6.96853 | 0.787316 | standard |
| 7.00091 | 0.947186 | standard |
| 7.13303 | 0.129671 | standard |
| 7.34165 | 1.0 | standard |
| 8.96068 | 0.916828 | standard |
| 6.97198 | 0.820329 | standard |
| 6.99825 | 0.91216 | standard |
| 7.11795 | 0.120773 | standard |
| 7.34388 | 1.0 | standard |
| 8.96068 | 0.924113 | standard |
| 6.97498 | 0.84381 | standard |
| 6.99526 | 0.881619 | standard |
| 7.10664 | 0.116307 | standard |
| 7.19358 | 0.042005 | standard |
| 7.34586 | 1.0 | standard |
| 7.48167 | 0.0836951 | standard |
| 8.96068 | 0.921401 | standard |
| 6.94851 | 0.150971 | standard |
| 6.98562 | 1.00001 | standard |
| 7.01634 | 0.415039 | standard |
| 7.05758 | 0.116031 | standard |
| 7.30647 | 0.194509 | standard |
| 7.3471 | 0.725197 | standard |
| 7.39605 | 0.299824 | standard |
| 7.43636 | 0.114943 | standard |
| 8.96068 | 0.844734 | standard |
| 6.9573 | 0.226923 | standard |
| 6.98455 | 0.89737 | standard |
| 7.01543 | 0.465261 | standard |
| 7.04266 | 0.16826 | standard |
| 7.31653 | 0.309497 | standard |
| 7.34383 | 0.745177 | standard |
| 7.37033 | 0.408451 | standard |
| 7.39475 | 0.413366 | standard |
| 7.42139 | 0.161392 | standard |
| 8.96068 | 1.0 | standard |
| 6.96216 | 0.27649 | standard |
| 6.98259 | 0.772369 | standard |
| 6.99561 | 0.466624 | standard |
| 7.01481 | 0.47406 | standard |
| 7.03509 | 0.185754 | standard |
| 7.32121 | 0.358248 | standard |
| 7.34184 | 0.691851 | standard |
| 7.37461 | 0.376279 | standard |
| 7.39392 | 0.456587 | standard |
| 7.41393 | 0.184114 | standard |
| 8.96068 | 1.0 | standard |
| 6.96509 | 0.317973 | standard |
| 6.98148 | 0.720124 | standard |
| 6.99852 | 0.403617 | standard |
| 7.01432 | 0.48582 | standard |
| 7.03055 | 0.197533 | standard |
| 7.3239 | 0.387707 | standard |
| 7.34041 | 0.655061 | standard |
| 7.37755 | 0.356867 | standard |
| 7.39342 | 0.479646 | standard |
| 7.40949 | 0.19973 | standard |
| 8.96068 | 1.0 | standard |
| 6.96695 | 0.34786 | standard |
| 6.98066 | 0.687526 | standard |
| 7.00058 | 0.373554 | standard |
| 7.01392 | 0.494295 | standard |
| 7.02749 | 0.206683 | standard |
| 7.32563 | 0.408117 | standard |
| 7.33937 | 0.631279 | standard |
| 7.37968 | 0.342486 | standard |
| 7.39307 | 0.49463 | standard |
| 7.40658 | 0.210359 | standard |
| 8.96068 | 1.0 | standard |
| 6.96822 | 0.370904 | standard |
| 6.98002 | 0.666836 | standard |
| 7.00222 | 0.355205 | standard |
| 7.01373 | 0.500115 | standard |
| 7.02537 | 0.2138 | standard |
| 7.32686 | 0.423287 | standard |
| 7.33863 | 0.615257 | standard |
| 7.38131 | 0.331501 | standard |
| 7.39286 | 0.501022 | standard |
| 7.40446 | 0.217894 | standard |
| 8.96068 | 1.0 | standard |
| 6.96875 | 0.380849 | standard |
| 6.97973 | 0.656698 | standard |
| 7.00281 | 0.34819 | standard |
| 7.0136 | 0.502597 | standard |
| 7.02448 | 0.216684 | standard |
| 7.32725 | 0.428912 | standard |
| 7.33833 | 0.608357 | standard |
| 7.38196 | 0.327602 | standard |
| 7.39277 | 0.504564 | standard |
| 7.40362 | 0.221274 | standard |
| 8.96068 | 1.0 | standard |
| 6.96915 | 0.388317 | standard |
| 6.97953 | 0.647501 | standard |
| 7.00341 | 0.342287 | standard |
| 7.01354 | 0.504386 | standard |
| 7.02379 | 0.219149 | standard |
| 7.3277 | 0.434605 | standard |
| 7.33804 | 0.602638 | standard |
| 7.38255 | 0.323491 | standard |
| 7.39273 | 0.50659 | standard |
| 7.40293 | 0.223798 | standard |
| 8.96068 | 1.0 | standard |
| 6.96989 | 0.402599 | standard |
| 6.97908 | 0.63386 | standard |
| 7.0044 | 0.332778 | standard |
| 7.01343 | 0.506602 | standard |
| 7.02255 | 0.223823 | standard |
| 7.32834 | 0.443077 | standard |
| 7.33754 | 0.592635 | standard |
| 7.38354 | 0.316804 | standard |
| 7.39261 | 0.508475 | standard |
| 7.40169 | 0.228665 | standard |
| 8.96068 | 1.0 | standard |
| 6.97018 | 0.408529 | standard |
| 6.97888 | 0.627692 | standard |
| 7.0048 | 0.328821 | standard |
| 7.01338 | 0.506931 | standard |
| 7.02201 | 0.225711 | standard |
| 7.32864 | 0.447108 | standard |
| 7.33734 | 0.588609 | standard |
| 7.38399 | 0.314826 | standard |
| 7.39258 | 0.509138 | standard |
| 7.4012 | 0.230573 | standard |
| 8.96068 | 1.0 | standard |
| 6.97048 | 0.413972 | standard |
| 6.97869 | 0.622271 | standard |
| 7.00519 | 0.325331 | standard |
| 7.01336 | 0.508375 | standard |
| 7.02157 | 0.227717 | standard |
| 7.32888 | 0.450902 | standard |
| 7.33714 | 0.584964 | standard |
| 7.38438 | 0.312444 | standard |
| 7.39254 | 0.511002 | standard |
| 7.40071 | 0.232425 | standard |
| 8.96068 | 1.0 | standard |
| 6.97161 | 0.437689 | standard |
| 6.97794 | 0.598822 | standard |
| 7.00688 | 0.314871 | standard |
| 7.0132 | 0.510926 | standard |
| 7.01949 | 0.232334 | standard |
| 7.32997 | 0.465833 | standard |
| 7.3363 | 0.569535 | standard |
| 7.38612 | 0.298038 | standard |
| 7.39242 | 0.514238 | standard |
| 7.39873 | 0.244271 | standard |
| 8.96068 | 1.0 | standard |