M-toluic-acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 400.13(MHz) | |
| RMSD of the fit | 0.01514 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10) | |
| Note 1 | 15?16 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| m-toluic acid | Solute | Saturated1 |
| CDCl3 | Solvent | 100% |
| TMS | Reference | 0.5% |
Spin System Matrix
| 11 | 12 | 13 | 15 | 14 | 16 | 17 | |
|---|---|---|---|---|---|---|---|
| 11 | 2.425 | -14.9 | -14.9 | 0 | 0 | 0 | 0 |
| 12 | 0 | 2.425 | -14.9 | 0 | 0 | 0 | 0 |
| 13 | 0 | 0 | 2.425 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 7.426 | 7.382 | 0 | 1.764 |
| 14 | 0 | 0 | 0 | 0 | 7.367 | 8.177 | 0 |
| 16 | 0 | 0 | 0 | 0 | 0 | 7.928 | 2.078 |
| 17 | 0 | 0 | 0 | 0 | 0 | 0 | 7.941 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
Help
To zoom into a region, draw a box around it.Hover over the x/y-axis and use mouse-wheel to zoom in/out.
Hover over the x/y-axis hold down left-button to move around the spectra.
(De)activate a spectrum by clicking on its legend.
| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.4253 | 1.0 | standard |
| 7.34666 | 0.0522942 | standard |
| 7.36504 | 0.142539 | standard |
| 7.38414 | 0.110726 | standard |
| 7.41668 | 0.140953 | standard |
| 7.42021 | 0.140479 | standard |
| 7.43652 | 0.0823858 | standard |
| 7.91541 | 0.0935534 | standard |
| 7.91995 | 0.125137 | standard |
| 7.93894 | 0.329558 | standard |