5-6-Dimethylbenzimidazole
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.13(MHz) | |
| RMSD of the fit | 0.01353 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11) | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 5,6-Dimethylbenzimidazole | Solute | 100mM |
| CD3OD | Solvent | 100% |
| TMS | Reference | 0.05mM |
Spin System Matrix
| 12 | 13 | 14 | 18 | 19 | 15 | 16 | 17 | 20 | |
|---|---|---|---|---|---|---|---|---|---|
| 12 | 2.354 | -14.9 | -14.9 | 0 | 0 | 0 | 0 | 0 | 0 |
| 13 | 0 | 2.354 | -14.9 | 0 | 0 | 0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 2.354 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 7.362 | 0.5 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 7.362 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 0 | 0 | 2.354 | -14.9 | -14.9 | 0 |
| 16 | 0 | 0 | 0 | 0 | 0 | 0 | 2.354 | -14.9 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2.354 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.013 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.35388 | 1.0 | standard |
| 7.3621 | 0.332232 | standard |
| 8.01306 | 0.165657 | standard |
| 2.35388 | 1.0 | standard |
| 7.3621 | 0.332996 | standard |
| 8.01306 | 0.165822 | standard |
| 2.35388 | 1.0 | standard |
| 7.3621 | 0.332807 | standard |
| 8.01306 | 0.165664 | standard |
| 2.35388 | 1.0 | standard |
| 7.3621 | 0.332796 | standard |
| 8.01306 | 0.165412 | standard |
| 2.35388 | 1.0 | standard |
| 7.3621 | 0.332826 | standard |
| 8.01306 | 0.165257 | standard |
| 2.35388 | 1.0 | standard |
| 7.3621 | 0.332604 | standard |
| 8.01306 | 0.165422 | standard |
| 2.35388 | 1.0 | standard |
| 7.3621 | 0.332703 | standard |
| 8.01306 | 0.165723 | standard |
| 2.35388 | 1.0 | standard |
| 7.3621 | 0.332572 | standard |
| 8.01306 | 0.165216 | standard |
| 2.35388 | 1.0 | standard |
| 7.3621 | 0.332743 | standard |
| 8.01306 | 0.165493 | standard |
| 2.35388 | 1.0 | standard |
| 7.3621 | 0.332983 | standard |
| 8.01306 | 0.165635 | standard |
| 2.35388 | 1.0 | standard |
| 7.3621 | 0.332871 | standard |
| 8.01306 | 0.165513 | standard |
| 2.35388 | 1.0 | standard |
| 7.3621 | 0.332768 | standard |
| 8.01306 | 0.165438 | standard |
| 2.35388 | 1.0 | standard |
| 7.3621 | 0.332968 | standard |
| 8.01306 | 0.165697 | standard |
| 2.35388 | 1.0 | standard |
| 7.3621 | 0.332956 | standard |
| 8.01306 | 0.165484 | standard |
| 2.35388 | 1.0 | standard |
| 7.3621 | 0.332809 | standard |
| 8.01306 | 0.165442 | standard |
| 2.35388 | 1.0 | standard |
| 7.3621 | 0.332756 | standard |
| 8.01306 | 0.165568 | standard |
| 2.35388 | 1.0 | standard |
| 7.3621 | 0.332839 | standard |
| 8.01306 | 0.165623 | standard |
| 2.35388 | 1.0 | standard |
| 7.3621 | 0.332568 | standard |
| 8.01306 | 0.164966 | standard |
| 2.35388 | 1.0 | standard |
| 7.3621 | 0.332873 | standard |
| 8.01306 | 0.165555 | standard |