Table 1.
The experimental and DFT calculated Raman wavenumbers of characteristic bands of neratinib and its metabolites.
| Compound | Wavenumber [cm−1] | ||
|---|---|---|---|
| Raman: neratinib | 1386 | – | 2208 |
| M1 | 1399 (+13) | – | 2217 (+9) |
| M2 | 1388 (+2) | 1402 (+16) | 2217 (+9) |
| DFT: neratinib | 1381 | – | 2238 |
| metabolite I | 1395 (+14) | – | 2252 (+14) |
| metabolite IIa | 1364 (−17) | – | 2244 (+6) |
| metabolite IIb | 1383 (+2) | 1395 (+14) | 2244 (+6) |
| metabolite IIc | 1378 (−3) | – | 2251 (+13) |
| metabolite IIIa | 1369 (−12) | – | 2244 (+6) |
| metabolite IIIb | 1382 (+1) | 1401 (+20) | 2243 (+5) |
| metabolite IIIc | 1365 (−16) | 1373 (−8) | 2250 (+12) |