Table 4. Chemical Shifts (δ) in ppm of Oxygen (17O NMR) Obtained from CAM-B3LYP/def2TZV and HSEh1PBE/cc-pVDZ (in Parenthesis) Calculations.
| compound/atoms | O1 | O3 | O4 |
|---|---|---|---|
| flavan | 197.3 (209.3) | ||
| anthocyanidin | 20.5 (59.1) | 215.4 (224.9) | |
| anthocyanidina | 14.5 (54.1) | –41.6 (−28.1) | |
| flavanone | 187.6 (201.7) | –348.7 (−274.6) | |
| flavonol | 133.6 (153.4) | 247.9 (252.8) | –160.2 (−112.8) |
| flavonola | 136.1 (149.6) | –20.27 (−15.0) | –253.4 (−190.3) |
| isoflavone | 118.9 (132.2) | –249.3 (−181.9) | |
| flavone | 120.6 (137.9) | –258.3 (−202.7) | |
| flavan-3-ol | 181.3 (189.2) | 156.8 (181.0) | |
| flavan-3-ola | 178.9 (189.9) | 223.7 (207.4) |
a
Deprotonated structures.