Tetrabromobisphenol-A
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.00649 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3 | |
| Note 1 | contaminant 5.81 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| tetrabromobisphenol A | Solute | Saturated1 |
| CDCl3 | Solvent | 100% |
| TMS | Reference | 0.5% |
Spin System Matrix
| 22 | 23 | 24 | 25 | 26 | 27 | 28 | 29 | 30 | 31 | |
|---|---|---|---|---|---|---|---|---|---|---|
| 22 | 1.585 | -12.5 | -12.5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 23 | 0 | 1.585 | -12.5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 24 | 0 | 0 | 1.585 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 25 | 0 | 0 | 0 | 1.585 | -12.5 | -12.5 | 0 | 0 | 0 | 0 |
| 26 | 0 | 0 | 0 | 0 | 1.585 | -12.5 | 0 | 0 | 0 | 0 |
| 27 | 0 | 0 | 0 | 0 | 0 | 1.585 | 0 | 0 | 0 | 0 |
| 28 | 0 | 0 | 0 | 0 | 0 | 0 | 7.252 | 2.0 | 0 | 0 |
| 29 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.252 | 0 | 0 |
| 30 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.252 | 0 |
| 31 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.252 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.58539 | 1.0 | standard |
| 7.2516 | 0.666667 | standard |
| 1.58539 | 1.0 | standard |
| 7.2516 | 0.666668 | standard |
| 1.58539 | 1.0 | standard |
| 7.2516 | 0.666667 | standard |
| 1.58539 | 1.0 | standard |
| 7.2516 | 0.666667 | standard |
| 1.58539 | 1.0 | standard |
| 7.2516 | 0.666667 | standard |
| 1.58539 | 1.0 | standard |
| 7.2516 | 0.666667 | standard |
| 1.58539 | 1.0 | standard |
| 7.2516 | 0.666667 | standard |
| 1.58539 | 1.0 | standard |
| 7.2516 | 0.666667 | standard |
| 1.58539 | 1.0 | standard |
| 7.2516 | 0.666667 | standard |
| 1.58539 | 1.0 | standard |
| 7.2516 | 0.666667 | standard |
| 1.58539 | 1.0 | standard |
| 7.2516 | 0.666667 | standard |
| 1.58539 | 1.0 | standard |
| 7.2516 | 0.666667 | standard |
| 1.58539 | 1.0 | standard |
| 7.2516 | 0.666667 | standard |
| 1.58539 | 1.0 | standard |
| 7.2516 | 0.666667 | standard |
| 1.58539 | 1.0 | standard |
| 7.2516 | 0.666667 | standard |
| 1.58539 | 1.0 | standard |
| 7.2516 | 0.666667 | standard |
| 1.58539 | 1.0 | standard |
| 7.2516 | 0.666667 | standard |
| 1.58539 | 1.0 | standard |
| 7.2516 | 0.666667 | standard |
| 1.58539 | 1.0 | standard |
| 7.2516 | 0.666667 | standard |