1-4-Cyclohexanedione
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01027 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H2 | |
| Note 1 | lineshape? |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 1,4-cyclohexanedione | Solute | Saturated1 |
| CDCl3 | Solvent | 100% |
| TMS | Reference | 0.5% |
Spin System Matrix
| 9 | 10 | 11 | 12 | 13 | 14 | 15 | 16 | |
|---|---|---|---|---|---|---|---|---|
| 9 | 2.718 | -14.0 | 5.8 | 5.8 | 0 | 0 | 0 | 0 |
| 10 | 0 | 2.718 | 5.8 | 5.8 | 0 | 0 | 0 | 0 |
| 11 | 0 | 0 | 2.718 | -14.0 | 0 | 0 | 0 | 0 |
| 12 | 0 | 0 | 0 | 2.718 | 0 | 0 | 0 | 0 |
| 13 | 0 | 0 | 0 | 0 | 2.718 | -14.0 | 5.8 | 5.8 |
| 14 | 0 | 0 | 0 | 0 | 0 | 2.718 | 5.8 | 5.8 |
| 15 | 0 | 0 | 0 | 0 | 0 | 0 | 2.718 | -14.0 |
| 16 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2.718 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.71819 | 1.0 | standard |
| 2.71819 | 1.0 | standard |
| 2.71819 | 1.0 | standard |
| 2.71819 | 1.0 | standard |
| 2.71819 | 1.0 | standard |
| 2.71819 | 1.0 | standard |
| 2.71819 | 1.0 | standard |
| 2.71819 | 1.0 | standard |
| 2.71819 | 1.0 | standard |
| 2.71819 | 1.0 | standard |
| 2.71819 | 1.0 | standard |
| 2.71819 | 1.0 | standard |
| 2.71819 | 1.0 | standard |
| 2.71819 | 1.0 | standard |
| 2.71819 | 1.0 | standard |
| 2.71819 | 1.0 | standard |
| 2.71819 | 1.0 | standard |
| 2.71819 | 1.0 | standard |
| 2.71819 | 1.0 | standard |