N-pyridin-3-ylacetamide
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02365 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H8N2O/c1-6(10)9-7-3-2-4-8-5-7/h2-5H,1H3,(H,9,10) | |
| Note 1 | 15?16 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| N-pyridin-3-ylacetamide | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 11 | 12 | 13 | 14 | 15 | 16 | 17 | |
|---|---|---|---|---|---|---|---|
| 11 | 2.198 | -14.0 | -14.0 | 0 | 0 | 0 | 0 |
| 12 | 0 | 2.198 | -14.0 | 0 | 0 | 0 | 0 |
| 13 | 0 | 0 | 2.198 | 0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 0 | 7.464 | 8.7 | 5.232 | 0 |
| 15 | 0 | 0 | 0 | 0 | 7.941 | 0 | 0 |
| 16 | 0 | 0 | 0 | 0 | 0 | 8.333 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 0 | 8.589 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.19766 | 1.0 | standard |
| 7.45208 | 0.0991282 | standard |
| 7.46097 | 0.119903 | standard |
| 7.46602 | 0.122514 | standard |
| 7.47485 | 0.102705 | standard |
| 7.93355 | 0.178737 | standard |
| 7.94795 | 0.172344 | standard |
| 8.32873 | 0.189258 | standard |
| 8.33714 | 0.18926 | standard |
| 8.58893 | 0.333445 | standard |
| 2.19766 | 1.0 | standard |
| 7.2704 | 0.0635611 | standard |
| 7.48157 | 0.139169 | standard |
| 7.60436 | 0.168446 | standard |
| 7.85639 | 0.253169 | standard |
| 8.07168 | 0.130416 | standard |
| 8.27724 | 0.22789 | standard |
| 8.39899 | 0.196589 | standard |
| 8.58839 | 0.350655 | standard |
| 2.19766 | 1.0 | standard |
| 7.33884 | 0.0728603 | standard |
| 7.429 | 0.105159 | standard |
| 7.47958 | 0.133212 | standard |
| 7.56409 | 0.141628 | standard |
| 7.87931 | 0.225582 | standard |
| 8.02303 | 0.135166 | standard |
| 8.29384 | 0.210954 | standard |
| 8.37593 | 0.18534 | standard |
| 8.58884 | 0.340321 | standard |
| 2.19766 | 1.0 | standard |
| 7.37177 | 0.0788461 | standard |
| 7.43892 | 0.109222 | standard |
| 7.47724 | 0.130441 | standard |
| 7.54154 | 0.130193 | standard |
| 7.89265 | 0.214091 | standard |
| 8.00061 | 0.144056 | standard |
| 8.30288 | 0.205638 | standard |
| 8.365 | 0.185014 | standard |
| 8.5889 | 0.337396 | standard |
| 2.19766 | 1.0 | standard |
| 7.38258 | 0.0809472 | standard |
| 7.44219 | 0.110651 | standard |
| 7.47621 | 0.129514 | standard |
| 7.53372 | 0.126536 | standard |
| 7.89739 | 0.20963 | standard |
| 7.99337 | 0.147253 | standard |
| 8.30609 | 0.203374 | standard |
| 8.36139 | 0.185092 | standard |
| 8.58892 | 0.336529 | standard |
| 2.19766 | 1.0 | standard |
| 7.39111 | 0.0826774 | standard |
| 7.44472 | 0.111726 | standard |
| 7.47532 | 0.128734 | standard |
| 7.52727 | 0.123685 | standard |
| 7.9013 | 0.206039 | standard |
| 7.98767 | 0.149649 | standard |
| 8.30857 | 0.201522 | standard |
| 8.35851 | 0.184913 | standard |
| 8.58892 | 0.335899 | standard |
| 2.19766 | 1.0 | standard |
| 7.42837 | 0.0918622 | standard |
| 7.45512 | 0.116151 | standard |
| 7.47035 | 0.125788 | standard |
| 7.49659 | 0.110982 | standard |
| 7.91997 | 0.190265 | standard |
| 7.96322 | 0.161686 | standard |
| 8.32046 | 0.192905 | standard |
| 8.34562 | 0.187282 | standard |
| 8.58893 | 0.333951 | standard |
| 2.19766 | 1.0 | standard |
| 7.44031 | 0.0956643 | standard |
| 7.45819 | 0.117205 | standard |
| 7.46826 | 0.124742 | standard |
| 7.48586 | 0.106782 | standard |
| 7.92664 | 0.185218 | standard |
| 7.95549 | 0.166075 | standard |
| 8.32458 | 0.189977 | standard |
| 8.34133 | 0.189266 | standard |
| 8.58893 | 0.33362 | standard |
| 2.19766 | 1.0 | standard |
| 7.44624 | 0.0972698 | standard |
| 7.45962 | 0.118508 | standard |
| 7.46718 | 0.123884 | standard |
| 7.4804 | 0.104645 | standard |
| 7.93009 | 0.182161 | standard |
| 7.9517 | 0.168987 | standard |
| 8.32663 | 0.189337 | standard |
| 8.33924 | 0.189347 | standard |
| 8.58893 | 0.333483 | standard |
| 2.19766 | 1.0 | standard |
| 7.44975 | 0.0978579 | standard |
| 7.46047 | 0.118772 | standard |
| 7.46658 | 0.123212 | standard |
| 7.47709 | 0.104004 | standard |
| 7.93217 | 0.180828 | standard |
| 7.94943 | 0.170284 | standard |
| 8.32787 | 0.1895 | standard |
| 8.33789 | 0.189504 | standard |
| 8.58893 | 0.333429 | standard |
| 2.19766 | 1.0 | standard |
| 7.45208 | 0.0991292 | standard |
| 7.46097 | 0.119904 | standard |
| 7.46602 | 0.122515 | standard |
| 7.47486 | 0.102706 | standard |
| 7.93355 | 0.178737 | standard |
| 7.94795 | 0.172344 | standard |
| 8.32873 | 0.189258 | standard |
| 8.33714 | 0.189261 | standard |
| 8.58893 | 0.333445 | standard |
| 2.19766 | 1.0 | standard |
| 7.45373 | 0.0997914 | standard |
| 7.46142 | 0.120925 | standard |
| 7.46564 | 0.122302 | standard |
| 7.4733 | 0.101704 | standard |
| 7.93454 | 0.177249 | standard |
| 7.94687 | 0.173824 | standard |
| 8.32931 | 0.189455 | standard |
| 8.33646 | 0.189456 | standard |
| 8.58893 | 0.333407 | standard |
| 2.19766 | 1.0 | standard |
| 7.45442 | 0.10046 | standard |
| 7.46146 | 0.120429 | standard |
| 7.46559 | 0.121221 | standard |
| 7.47261 | 0.101535 | standard |
| 7.93493 | 0.17644 | standard |
| 7.94647 | 0.174521 | standard |
| 8.32949 | 0.188872 | standard |
| 8.33628 | 0.188873 | standard |
| 8.58893 | 0.333391 | standard |
| 2.19766 | 1.0 | standard |
| 7.455 | 0.100338 | standard |
| 7.46164 | 0.120379 | standard |
| 7.4655 | 0.121122 | standard |
| 7.47213 | 0.101344 | standard |
| 7.93533 | 0.176484 | standard |
| 7.94608 | 0.174686 | standard |
| 8.32978 | 0.189517 | standard |
| 8.33603 | 0.189453 | standard |
| 8.58893 | 0.333389 | standard |
| 2.19766 | 1.0 | standard |
| 7.45598 | 0.100549 | standard |
| 7.46181 | 0.120679 | standard |
| 7.46522 | 0.12114 | standard |
| 7.47116 | 0.101155 | standard |
| 7.93592 | 0.1762 | standard |
| 7.94548 | 0.174748 | standard |
| 8.33007 | 0.188812 | standard |
| 8.3357 | 0.188945 | standard |
| 8.58893 | 0.333219 | standard |
| 2.19766 | 1.0 | standard |
| 7.45636 | 0.100742 | standard |
| 7.46202 | 0.121724 | standard |
| 7.46511 | 0.121724 | standard |
| 7.47077 | 0.100742 | standard |
| 7.93611 | 0.175348 | standard |
| 7.94529 | 0.175349 | standard |
| 8.33026 | 0.189607 | standard |
| 8.33551 | 0.189608 | standard |
| 8.58893 | 0.333361 | standard |
| 2.19766 | 1.0 | standard |
| 7.45675 | 0.100872 | standard |
| 7.46211 | 0.122048 | standard |
| 7.46502 | 0.122048 | standard |
| 7.47038 | 0.100872 | standard |
| 7.93631 | 0.175413 | standard |
| 7.94499 | 0.175413 | standard |
| 8.33035 | 0.189027 | standard |
| 8.33542 | 0.189028 | standard |
| 8.58893 | 0.333359 | standard |
| 2.19766 | 1.0 | standard |
| 7.45831 | 0.100589 | standard |
| 7.46244 | 0.12065 | standard |
| 7.4648 | 0.121034 | standard |
| 7.46882 | 0.101235 | standard |
| 7.9373 | 0.175213 | standard |
| 7.94401 | 0.175324 | standard |
| 8.33092 | 0.188788 | standard |
| 8.33484 | 0.188788 | standard |
| 8.58893 | 0.333231 | standard |