3-Methyl-1,2-dihydropyridin-2-one
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02827 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C6H7NO/c1-5-3-2-4-7-6(5)8/h2-4H,1H3,(H,7,8) | |
| Note 1 | 13?14 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 3-Methyl-1,2-dihydropyridin-2-one | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 9 | 10 | 11 | 12 | 13 | 14 | |
|---|---|---|---|---|---|---|
| 9 | 2.1 | -14.0 | -14.0 | 0 | 0 | 0 |
| 10 | 0 | 2.1 | -14.0 | 0 | 0 | 0 |
| 11 | 0 | 0 | 2.1 | 0 | 0 | 0 |
| 12 | 0 | 0 | 0 | 6.515 | 7.26 | 6.955 |
| 13 | 0 | 0 | 0 | 0 | 7.403 | 0 |
| 14 | 0 | 0 | 0 | 0 | 0 | 7.602 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.10046 | 1.0 | standard |
| 6.50307 | 0.0896047 | standard |
| 6.5149 | 0.170132 | standard |
| 6.52662 | 0.0896973 | standard |
| 7.39722 | 0.172009 | standard |
| 7.4093 | 0.172033 | standard |
| 7.59599 | 0.172463 | standard |
| 7.60757 | 0.172477 | standard |
| 2.10046 | 1.0 | standard |
| 6.32327 | 0.0636991 | standard |
| 6.4991 | 0.162 | standard |
| 6.67485 | 0.12395 | standard |
| 7.3224 | 0.210912 | standard |
| 7.51519 | 0.3077 | standard |
| 7.69472 | 0.151528 | standard |
| 2.10046 | 1.0 | standard |
| 6.39006 | 0.071622 | standard |
| 6.50787 | 0.166639 | standard |
| 6.62552 | 0.111657 | standard |
| 7.34712 | 0.196238 | standard |
| 7.46795 | 0.1653 | standard |
| 7.54694 | 0.201388 | standard |
| 7.66238 | 0.158133 | standard |
| 2.10046 | 1.0 | standard |
| 6.42246 | 0.0757465 | standard |
| 6.51095 | 0.168042 | standard |
| 6.59938 | 0.105796 | standard |
| 7.36031 | 0.189989 | standard |
| 7.45078 | 0.1599 | standard |
| 7.56016 | 0.189754 | standard |
| 7.64672 | 0.160337 | standard |
| 2.10046 | 1.0 | standard |
| 6.43315 | 0.0768653 | standard |
| 6.51177 | 0.168466 | standard |
| 6.59037 | 0.103892 | standard |
| 7.36485 | 0.188257 | standard |
| 7.44526 | 0.160974 | standard |
| 7.56459 | 0.187415 | standard |
| 7.64154 | 0.162319 | standard |
| 2.10046 | 1.0 | standard |
| 6.44155 | 0.078327 | standard |
| 6.51236 | 0.168831 | standard |
| 6.58314 | 0.102212 | standard |
| 7.36851 | 0.18654 | standard |
| 7.44088 | 0.16163 | standard |
| 7.56817 | 0.185429 | standard |
| 7.63744 | 0.163386 | standard |
| 2.10046 | 1.0 | standard |
| 6.47883 | 0.0848902 | standard |
| 6.51432 | 0.169916 | standard |
| 6.54968 | 0.0944367 | standard |
| 7.38549 | 0.178392 | standard |
| 7.42172 | 0.166286 | standard |
| 7.58466 | 0.176384 | standard |
| 7.61934 | 0.169213 | standard |
| 2.10046 | 1.0 | standard |
| 6.491 | 0.0882603 | standard |
| 6.51465 | 0.170087 | standard |
| 6.5383 | 0.0910193 | standard |
| 7.39128 | 0.173995 | standard |
| 7.41544 | 0.170374 | standard |
| 7.59025 | 0.17351 | standard |
| 7.61341 | 0.171755 | standard |
| 2.10046 | 1.0 | standard |
| 6.49704 | 0.0892137 | standard |
| 6.51475 | 0.169864 | standard |
| 6.53246 | 0.0900685 | standard |
| 7.39425 | 0.172932 | standard |
| 7.41237 | 0.171297 | standard |
| 7.59312 | 0.172605 | standard |
| 7.61044 | 0.172585 | standard |
| 2.10046 | 1.0 | standard |
| 6.5006 | 0.0895483 | standard |
| 6.51485 | 0.169997 | standard |
| 6.529 | 0.0890348 | standard |
| 7.39603 | 0.171934 | standard |
| 7.41054 | 0.171393 | standard |
| 7.59481 | 0.172349 | standard |
| 7.60876 | 0.171851 | standard |
| 2.10046 | 1.0 | standard |
| 6.50307 | 0.0895957 | standard |
| 6.5149 | 0.17015 | standard |
| 6.52662 | 0.0896443 | standard |
| 7.39722 | 0.172026 | standard |
| 7.4093 | 0.17197 | standard |
| 7.59599 | 0.172481 | standard |
| 7.60757 | 0.172414 | standard |
| 2.10046 | 1.0 | standard |
| 6.50476 | 0.0896388 | standard |
| 6.51485 | 0.170351 | standard |
| 6.52504 | 0.0890543 | standard |
| 7.39811 | 0.17206 | standard |
| 7.40841 | 0.171594 | standard |
| 7.59678 | 0.172486 | standard |
| 7.60668 | 0.172016 | standard |
| 2.10046 | 1.0 | standard |
| 6.50545 | 0.0894932 | standard |
| 6.51485 | 0.170199 | standard |
| 6.52435 | 0.0896013 | standard |
| 7.39841 | 0.172056 | standard |
| 7.40811 | 0.171842 | standard |
| 7.59708 | 0.172502 | standard |
| 7.60638 | 0.172284 | standard |
| 2.10046 | 1.0 | standard |
| 6.50604 | 0.0897122 | standard |
| 6.51485 | 0.169928 | standard |
| 6.52375 | 0.0896073 | standard |
| 7.39871 | 0.172049 | standard |
| 7.40781 | 0.172038 | standard |
| 7.59738 | 0.172525 | standard |
| 7.60609 | 0.17251 | standard |
| 2.10046 | 1.0 | standard |
| 6.50703 | 0.0896878 | standard |
| 6.5149 | 0.170552 | standard |
| 6.52276 | 0.0896867 | standard |
| 7.3992 | 0.171955 | standard |
| 7.40732 | 0.172051 | standard |
| 7.59787 | 0.17249 | standard |
| 7.60559 | 0.172583 | standard |
| 2.10046 | 1.0 | standard |
| 6.50743 | 0.0895145 | standard |
| 6.5149 | 0.169848 | standard |
| 6.52237 | 0.0888956 | standard |
| 7.3994 | 0.171554 | standard |
| 7.40702 | 0.171256 | standard |
| 7.59807 | 0.171981 | standard |
| 7.60539 | 0.171681 | standard |
| 2.10046 | 1.0 | standard |
| 6.50782 | 0.0896329 | standard |
| 6.5149 | 0.170133 | standard |
| 6.52197 | 0.0896329 | standard |
| 7.3996 | 0.172032 | standard |
| 7.40682 | 0.172033 | standard |
| 7.59827 | 0.172486 | standard |
| 7.6052 | 0.172485 | standard |
| 2.10046 | 1.0 | standard |
| 6.50951 | 0.0897317 | standard |
| 6.5149 | 0.168691 | standard |
| 6.52039 | 0.0888414 | standard |
| 7.40049 | 0.172032 | standard |
| 7.40603 | 0.171357 | standard |
| 7.59906 | 0.172424 | standard |
| 7.6044 | 0.171749 | standard |