3-(3,5-Dichloro-4-oxo-1,4-dihydropyridin-1-yl)propanenitrile
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.04141 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H6Cl2N2O/c9-6-4-12(3-1-2-11)5-7(10)8(6)13/h4-5H,1,3H2 | |
| Note 1 | contaminant 3.53,3.64 | |
| Note 2 | 14,15?16,17 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 3-(3,5-Dichloro-4-oxo-1,4-dihydropyridin-1-yl)propanenitrile | 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 | 19 | |
|---|---|---|---|---|---|---|
| 14 | 3.13 | -14.0 | 6.414 | 6.414 | 0 | 0 |
| 15 | 0 | 3.13 | 6.414 | 6.414 | 0 | 0 |
| 16 | 0 | 0 | 4.425 | -14.0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 4.425 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 8.347 | 1.5 |
| 19 | 0 | 0 | 0 | 0 | 0 | 8.347 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.11976 | 0.26334 | standard |
| 3.13036 | 0.511463 | standard |
| 3.14106 | 0.263123 | standard |
| 4.41405 | 0.263109 | standard |
| 4.42474 | 0.511355 | standard |
| 4.43544 | 0.263109 | standard |
| 8.34692 | 1.0 | standard |
| 2.96294 | 0.177958 | standard |
| 3.12246 | 0.434834 | standard |
| 3.27956 | 0.298681 | standard |
| 4.27559 | 0.298357 | standard |
| 4.43268 | 0.434627 | standard |
| 4.59222 | 0.178207 | standard |
| 8.34692 | 1.0 | standard |
| 3.0198 | 0.20967 | standard |
| 3.12624 | 0.474095 | standard |
| 3.23247 | 0.291309 | standard |
| 4.32274 | 0.291332 | standard |
| 4.42891 | 0.473855 | standard |
| 4.53537 | 0.209977 | standard |
| 8.34692 | 1.0 | standard |
| 3.0481 | 0.22488 | standard |
| 3.128 | 0.490123 | standard |
| 3.20789 | 0.286522 | standard |
| 4.34727 | 0.286147 | standard |
| 4.42713 | 0.489845 | standard |
| 4.50705 | 0.225212 | standard |
| 8.34692 | 1.0 | standard |
| 3.05744 | 0.229712 | standard |
| 3.1285 | 0.494866 | standard |
| 3.19951 | 0.284537 | standard |
| 4.35559 | 0.284532 | standard |
| 4.42663 | 0.494427 | standard |
| 4.49771 | 0.230052 | standard |
| 8.34692 | 1.0 | standard |
| 3.06491 | 0.233901 | standard |
| 3.12887 | 0.497979 | standard |
| 3.19283 | 0.283003 | standard |
| 4.36233 | 0.282619 | standard |
| 4.42627 | 0.497682 | standard |
| 4.49025 | 0.233542 | standard |
| 8.34692 | 1.0 | standard |
| 3.09803 | 0.252752 | standard |
| 3.13004 | 0.508738 | standard |
| 3.16206 | 0.271471 | standard |
| 4.3931 | 0.271095 | standard |
| 4.42512 | 0.507964 | standard |
| 4.45713 | 0.252358 | standard |
| 8.34692 | 1.0 | standard |
| 3.10892 | 0.260443 | standard |
| 3.13026 | 0.510749 | standard |
| 3.15161 | 0.26453 | standard |
| 4.40355 | 0.264919 | standard |
| 4.42489 | 0.509978 | standard |
| 4.44624 | 0.260827 | standard |
| 8.34692 | 1.0 | standard |
| 3.11436 | 0.263081 | standard |
| 3.13031 | 0.51105 | standard |
| 3.14636 | 0.262937 | standard |
| 4.40884 | 0.26308 | standard |
| 4.42479 | 0.51105 | standard |
| 4.44084 | 0.262937 | standard |
| 8.34692 | 1.0 | standard |
| 3.11758 | 0.263258 | standard |
| 3.13036 | 0.510306 | standard |
| 3.14319 | 0.262709 | standard |
| 4.41196 | 0.263208 | standard |
| 4.42477 | 0.509729 | standard |
| 4.43762 | 0.263118 | standard |
| 8.34692 | 1.0 | standard |
| 3.11976 | 0.263339 | standard |
| 3.13036 | 0.511462 | standard |
| 3.14106 | 0.263122 | standard |
| 4.41405 | 0.263108 | standard |
| 4.42474 | 0.511354 | standard |
| 4.43544 | 0.263109 | standard |
| 8.34692 | 1.0 | standard |
| 3.12125 | 0.263049 | standard |
| 3.13041 | 0.511821 | standard |
| 3.13958 | 0.263049 | standard |
| 4.41563 | 0.263185 | standard |
| 4.42474 | 0.511276 | standard |
| 4.43391 | 0.263362 | standard |
| 8.34692 | 1.0 | standard |
| 3.12189 | 0.263452 | standard |
| 3.13041 | 0.511834 | standard |
| 3.13898 | 0.262968 | standard |
| 4.41622 | 0.263112 | standard |
| 4.42474 | 0.511203 | standard |
| 4.43326 | 0.263112 | standard |
| 8.34692 | 1.0 | standard |
| 3.12239 | 0.263332 | standard |
| 3.13041 | 0.511809 | standard |
| 3.13844 | 0.263332 | standard |
| 4.41672 | 0.262936 | standard |
| 4.42474 | 0.511013 | standard |
| 4.43277 | 0.262936 | standard |
| 8.34692 | 1.0 | standard |
| 3.12328 | 0.263335 | standard |
| 3.13041 | 0.511808 | standard |
| 3.13755 | 0.263335 | standard |
| 4.41761 | 0.262842 | standard |
| 4.42474 | 0.510879 | standard |
| 4.43183 | 0.263509 | standard |
| 8.34692 | 1.0 | standard |
| 3.12368 | 0.263415 | standard |
| 3.13041 | 0.511883 | standard |
| 3.13715 | 0.263414 | standard |
| 4.41801 | 0.262853 | standard |
| 4.42474 | 0.510757 | standard |
| 4.43148 | 0.262853 | standard |
| 8.34692 | 1.0 | standard |
| 3.12402 | 0.262823 | standard |
| 3.13041 | 0.511823 | standard |
| 3.13685 | 0.26327 | standard |
| 4.41835 | 0.263462 | standard |
| 4.42474 | 0.510659 | standard |
| 4.43113 | 0.263462 | standard |
| 8.34692 | 1.0 | standard |
| 3.12551 | 0.262434 | standard |
| 3.13041 | 0.511862 | standard |
| 3.13537 | 0.26327 | standard |
| 4.41984 | 0.263759 | standard |
| 4.42469 | 0.51198 | standard |
| 4.42965 | 0.263285 | standard |
| 8.34692 | 1.0 | standard |