Metaldehyde
Simulation outputs:
|
Parameter | Value |
| Field strength | 400.13(MHz) | |
| RMSD of the fit | 0.00780 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C2H4O/c1-2-3/h2H,1H3 | |
| Note 1 | Solution in CDCl3 but aldehyde is hydrated |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| metaldehyde | Solute | Saturated1 |
| CDCl3 | Solvent | 100% |
| TMS | Reference | 0.5% |
Spin System Matrix
| 4 | 5 | 6 | 7 | |
|---|---|---|---|---|
| 4 | 1.394 | -14.908 | -14.907 | 5.134 |
| 5 | 0 | 1.394 | -14.908 | 5.139 |
| 6 | 0 | 0 | 1.394 | 5.139 |
| 7 | 0 | 0 | 0 | 5.049 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.38788 | 0.999171 | standard |
| 1.4007 | 1.0 | standard |
| 5.02974 | 0.086363 | standard |
| 5.04256 | 0.251126 | standard |
| 5.05535 | 0.251116 | standard |
| 5.06821 | 0.086346 | standard |
| 1.32904 | 0.931157 | standard |
| 1.45732 | 1.0 | standard |
| 4.8599 | 0.0933713 | standard |
| 4.98797 | 0.235726 | standard |
| 5.11621 | 0.228085 | standard |
| 5.24479 | 0.0763222 | standard |
| 1.35099 | 0.960878 | standard |
| 1.43659 | 1.0 | standard |
| 4.92206 | 0.0910828 | standard |
| 5.00762 | 0.24429 | standard |
| 5.09316 | 0.241019 | standard |
| 5.17875 | 0.0796527 | standard |
| 1.36193 | 0.97907 | standard |
| 1.42611 | 1.00001 | standard |
| 4.95349 | 0.085739 | standard |
| 5.01767 | 0.247847 | standard |
| 5.08184 | 0.24522 | standard |
| 5.14604 | 0.085713 | standard |
| 1.36557 | 0.99147 | standard |
| 1.42261 | 1.0 | standard |
| 4.964 | 0.086149 | standard |
| 5.02105 | 0.244651 | standard |
| 5.07815 | 0.25237 | standard |
| 5.13513 | 0.086233 | standard |
| 1.36844 | 0.99292 | standard |
| 1.4198 | 1.00005 | standard |
| 4.97243 | 0.0861829 | standard |
| 5.02376 | 0.245761 | standard |
| 5.07514 | 0.252459 | standard |
| 5.12651 | 0.086245 | standard |
| 1.38143 | 1.0001 | standard |
| 1.40711 | 0.998692 | standard |
| 5.0105 | 0.0863559 | standard |
| 5.03624 | 0.251113 | standard |
| 5.0619 | 0.250975 | standard |
| 5.08754 | 0.086381 | standard |
| 1.38573 | 1.0 | standard |
| 1.40285 | 0.998983 | standard |
| 5.02329 | 0.086338 | standard |
| 5.04042 | 0.250754 | standard |
| 5.05753 | 0.251174 | standard |
| 5.07465 | 0.086339 | standard |
| 1.38788 | 0.999173 | standard |
| 1.4007 | 1.0 | standard |
| 5.02974 | 0.086365 | standard |
| 5.04256 | 0.251127 | standard |
| 5.05535 | 0.251117 | standard |
| 5.06821 | 0.086348 | standard |
| 1.38917 | 0.998502 | standard |
| 1.39941 | 1.0 | standard |
| 5.03351 | 0.0862328 | standard |
| 5.04382 | 0.245762 | standard |
| 5.05406 | 0.24637 | standard |
| 5.06434 | 0.0862649 | standard |
| 1.38999 | 1.0 | standard |
| 1.39858 | 0.997634 | standard |
| 5.03608 | 0.0862849 | standard |
| 5.04464 | 0.246906 | standard |
| 5.05324 | 0.248075 | standard |
| 5.06176 | 0.086317 | standard |
| 1.39062 | 1.00138 | standard |
| 1.39796 | 1.00135 | standard |
| 5.03797 | 0.0866879 | standard |
| 5.0453 | 0.249645 | standard |
| 5.05264 | 0.250022 | standard |
| 5.05998 | 0.086691 | standard |
| 1.39088 | 1.0 | standard |
| 1.39773 | 0.999972 | standard |
| 5.03866 | 0.086306 | standard |
| 5.0455 | 0.248886 | standard |
| 5.05235 | 0.249192 | standard |
| 5.05919 | 0.086309 | standard |
| 1.39108 | 1.0 | standard |
| 1.39753 | 0.999977 | standard |
| 5.03936 | 0.0863921 | standard |
| 5.0457 | 0.249206 | standard |
| 5.05215 | 0.249431 | standard |
| 5.05859 | 0.0862869 | standard |
| 1.39148 | 1.0 | standard |
| 1.39713 | 0.999984 | standard |
| 5.04035 | 0.0862409 | standard |
| 5.0461 | 0.249587 | standard |
| 5.05178 | 0.24847 | standard |
| 5.0575 | 0.086283 | standard |
| 1.39158 | 1.0 | standard |
| 1.39703 | 0.999987 | standard |
| 5.04084 | 0.0863951 | standard |
| 5.0462 | 0.249833 | standard |
| 5.05165 | 0.249987 | standard |
| 5.057 | 0.0863971 | standard |
| 1.39177 | 1.00013 | standard |
| 1.39684 | 1.00012 | standard |
| 5.04124 | 0.086468 | standard |
| 5.0464 | 0.250505 | standard |
| 5.05148 | 0.249027 | standard |
| 5.05661 | 0.086515 | standard |
| 1.39197 | 1.0 | standard |
| 1.39663 | 0.999992 | standard |
| 5.04193 | 0.086332 | standard |
| 5.04659 | 0.250204 | standard |
| 5.05125 | 0.250304 | standard |
| 5.05591 | 0.086333 | standard |
| 1.39236 | 1.00021 | standard |
| 1.39625 | 1.0002 | standard |
| 5.04302 | 0.086586 | standard |
| 5.04699 | 0.251334 | standard |
| 5.05096 | 0.251442 | standard |
| 5.05482 | 0.0867673 | standard |