4-Benzoylpyridine
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.06957 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C12H9NO/c14-12(10-4-2-1-3-5-10)11-6-8-13-9-7-11/h1-9H | |
| Note 1 | 20,21?22,23 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4-Benzoylpyridine | 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 | 20 | 21 | 22 | 23 | |
|---|---|---|---|---|---|---|---|---|---|
| 15 | 7.774 | 7.898 | 7.898 | 0 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 7.606 | 1.5 | 7.898 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 7.606 | 0 | 7.898 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 7.867 | 1.5 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 7.867 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 7.722 | 1.5 | 5.747 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 7.722 | 0 | 5.747 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.754 | 1.5 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.754 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
Help
To zoom into a region, draw a box around it.Hover over the x/y-axis and use mouse-wheel to zoom in/out.
Hover over the x/y-axis hold down left-button to move around the spectra.
(De)activate a spectrum by clicking on its legend.
| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.59273 | 0.427335 | standard |
| 7.60581 | 0.939217 | standard |
| 7.61885 | 0.551779 | standard |
| 7.71778 | 0.989464 | standard |
| 7.72721 | 0.99 | standard |
| 7.76093 | 0.343075 | standard |
| 7.77402 | 0.542542 | standard |
| 7.78718 | 0.252526 | standard |
| 7.86058 | 1.00015 | standard |
| 7.87361 | 0.910254 | standard |
| 8.74922 | 0.987562 | standard |
| 8.75855 | 0.988316 | standard |
| 7.31434 | 0.0246731 | standard |
| 7.41164 | 0.0424831 | standard |
| 7.70432 | 0.829386 | standard |
| 7.7913 | 1.0 | standard |
| 7.98206 | 0.111626 | standard |
| 8.68813 | 0.415491 | standard |
| 8.82923 | 0.32315 | standard |
| 7.42791 | 0.0440611 | standard |
| 7.47353 | 0.0629272 | standard |
| 7.57416 | 0.194801 | standard |
| 7.67914 | 1.0 | standard |
| 7.76935 | 0.76326 | standard |
| 7.80774 | 0.703134 | standard |
| 7.89899 | 0.170789 | standard |
| 7.9293 | 0.192342 | standard |
| 8.70898 | 0.51765 | standard |
| 8.803 | 0.437802 | standard |
| 7.50574 | 0.086166 | standard |
| 7.58631 | 0.286893 | standard |
| 7.62105 | 0.212074 | standard |
| 7.68374 | 1.0 | standard |
| 7.75689 | 0.716168 | standard |
| 7.82587 | 0.665922 | standard |
| 7.92451 | 0.284995 | standard |
| 8.71983 | 0.592921 | standard |
| 8.79027 | 0.522719 | standard |
| 7.51638 | 0.116363 | standard |
| 7.59045 | 0.389936 | standard |
| 7.68974 | 1.0 | standard |
| 7.75293 | 0.85348 | standard |
| 7.83069 | 0.810141 | standard |
| 7.91658 | 0.401633 | standard |
| 8.72349 | 0.736188 | standard |
| 8.7861 | 0.657029 | standard |
| 7.52477 | 0.14329 | standard |
| 7.59325 | 0.476971 | standard |
| 7.66785 | 0.814912 | standard |
| 7.69322 | 1.00001 | standard |
| 7.71439 | 0.741062 | standard |
| 7.74982 | 0.948438 | standard |
| 7.83475 | 0.911736 | standard |
| 7.91095 | 0.501552 | standard |
| 8.72646 | 0.837331 | standard |
| 8.7828 | 0.754121 | standard |
| 7.564 | 0.21865 | standard |
| 7.60273 | 0.597964 | standard |
| 7.64099 | 0.494967 | standard |
| 7.70826 | 0.741976 | standard |
| 7.73718 | 1.00004 | standard |
| 7.7775 | 0.321105 | standard |
| 7.81686 | 0.16822 | standard |
| 7.84926 | 0.789837 | standard |
| 7.88774 | 0.592214 | standard |
| 8.73997 | 0.737389 | standard |
| 8.76807 | 0.7244 | standard |
| 7.57856 | 0.346064 | standard |
| 7.60462 | 0.852486 | standard |
| 7.63048 | 0.586907 | standard |
| 7.71301 | 0.959449 | standard |
| 7.73179 | 0.971612 | standard |
| 7.74943 | 0.424585 | standard |
| 7.77548 | 0.466968 | standard |
| 7.80167 | 0.215511 | standard |
| 7.85467 | 1.00001 | standard |
| 7.88054 | 0.821908 | standard |
| 8.74455 | 0.952688 | standard |
| 8.76331 | 0.951294 | standard |
| 7.58574 | 0.382374 | standard |
| 7.60532 | 0.897522 | standard |
| 7.6248 | 0.567063 | standard |
| 7.71545 | 0.972889 | standard |
| 7.72944 | 0.974935 | standard |
| 7.75507 | 0.371668 | standard |
| 7.77469 | 0.504156 | standard |
| 7.79434 | 0.232687 | standard |
| 7.85759 | 1.00018 | standard |
| 7.87702 | 0.86358 | standard |
| 8.74688 | 0.968539 | standard |
| 8.76088 | 0.968052 | standard |
| 7.58993 | 0.407113 | standard |
| 7.60564 | 0.92081 | standard |
| 7.62127 | 0.557913 | standard |
| 7.7168 | 0.979387 | standard |
| 7.72808 | 0.979786 | standard |
| 7.75853 | 0.352466 | standard |
| 7.77428 | 0.527089 | standard |
| 7.79 | 0.243746 | standard |
| 7.85936 | 1.00038 | standard |
| 7.87496 | 0.888195 | standard |
| 8.74824 | 0.976017 | standard |
| 8.75952 | 0.97665 | standard |
| 7.59273 | 0.427335 | standard |
| 7.60581 | 0.939216 | standard |
| 7.61885 | 0.551781 | standard |
| 7.71778 | 0.989464 | standard |
| 7.72721 | 0.99 | standard |
| 7.76093 | 0.343075 | standard |
| 7.77402 | 0.542541 | standard |
| 7.78718 | 0.252525 | standard |
| 7.86058 | 1.00015 | standard |
| 7.87361 | 0.910253 | standard |
| 8.74922 | 0.987561 | standard |
| 8.75855 | 0.988316 | standard |
| 7.59473 | 0.43732 | standard |
| 7.60592 | 0.950413 | standard |
| 7.61713 | 0.543958 | standard |
| 7.71846 | 0.9939 | standard |
| 7.72653 | 0.987416 | standard |
| 7.76264 | 0.335067 | standard |
| 7.77391 | 0.552869 | standard |
| 7.78517 | 0.257985 | standard |
| 7.86146 | 1.00059 | standard |
| 7.87265 | 0.917172 | standard |
| 8.74979 | 0.985711 | standard |
| 8.75786 | 0.992508 | standard |
| 7.59549 | 0.440731 | standard |
| 7.60598 | 0.946032 | standard |
| 7.61641 | 0.54303 | standard |
| 7.71875 | 0.993978 | standard |
| 7.72623 | 0.994225 | standard |
| 7.76334 | 0.3318 | standard |
| 7.77385 | 0.552171 | standard |
| 7.78435 | 0.260137 | standard |
| 7.86184 | 1.00071 | standard |
| 7.87226 | 0.921441 | standard |
| 8.75009 | 0.992767 | standard |
| 8.75757 | 0.992767 | standard |
| 7.59618 | 0.442621 | standard |
| 7.606 | 0.947134 | standard |
| 7.61579 | 0.534226 | standard |
| 7.71894 | 0.993029 | standard |
| 7.72605 | 0.985519 | standard |
| 7.76398 | 0.328551 | standard |
| 7.77382 | 0.555458 | standard |
| 7.78366 | 0.261557 | standard |
| 7.86214 | 1.00095 | standard |
| 7.8719 | 0.925984 | standard |
| 8.75028 | 0.984257 | standard |
| 8.75738 | 0.991968 | standard |
| 7.59731 | 0.455876 | standard |
| 7.60603 | 0.958963 | standard |
| 7.61477 | 0.540862 | standard |
| 7.71933 | 0.997325 | standard |
| 7.72565 | 0.997464 | standard |
| 7.765 | 0.327606 | standard |
| 7.77376 | 0.563408 | standard |
| 7.78254 | 0.267496 | standard |
| 7.86263 | 1.0011 | standard |
| 7.87138 | 0.937736 | standard |
| 8.75067 | 0.997721 | standard |
| 8.75699 | 0.996509 | standard |
| 7.59781 | 0.457517 | standard |
| 7.60611 | 0.964458 | standard |
| 7.61427 | 0.539056 | standard |
| 7.71953 | 1.00025 | standard |
| 7.72546 | 1.00036 | standard |
| 7.76542 | 0.325067 | standard |
| 7.77372 | 0.566282 | standard |
| 7.78205 | 0.268718 | standard |
| 7.86293 | 1.001 | standard |
| 7.87108 | 0.943128 | standard |
| 8.75087 | 0.999489 | standard |
| 8.7568 | 0.999489 | standard |
| 7.5982 | 0.45609 | standard |
| 7.6061 | 0.960358 | standard |
| 7.61392 | 0.532775 | standard |
| 7.71962 | 0.992514 | standard |
| 7.72526 | 1.0011 | standard |
| 7.76579 | 0.322726 | standard |
| 7.77372 | 0.563295 | standard |
| 7.78163 | 0.268545 | standard |
| 7.86312 | 0.997772 | standard |
| 7.87088 | 0.93717 | standard |
| 8.75106 | 1.00032 | standard |
| 8.7567 | 0.991831 | standard |
| 7.60011 | 0.477222 | standard |
| 7.60613 | 0.971148 | standard |
| 7.61218 | 0.518607 | standard |
| 7.7203 | 1.00229 | standard |
| 7.72468 | 1.00233 | standard |
| 7.76757 | 0.318056 | standard |
| 7.77363 | 0.574486 | standard |
| 7.77967 | 0.2766 | standard |
| 7.86396 | 0.980281 | standard |
| 7.86998 | 0.969167 | standard |
| 8.75164 | 1.00188 | standard |
| 8.75602 | 1.00188 | standard |