TABLE 2.
Comparison of experimental and DFT calculated 13C and 1H chemical shifts in DMSO-d6 for damirine A (1)
| Position | δC (exp.) | δC (calc.) | δH (exp.) | δH (calc.) | |
|---|---|---|---|---|---|
| 1 | 110.6 | 108.9 | 7.62 | 7.63 | |
| 2 | 122.2 | 122.5 | 7.29 | 7.31 | |
| 3 | 118.4 | 118.6 | 7.19 | 7.19 | |
| 4 | 120.0 | 119.1 | 8.44 | 8.41 | |
| 4a | 121.9 | 121.3 | |||
| 4b | 101.7 | 99.5 | |||
| 4c | 123.2 | 125.9 | |||
| 6 | 153.0 | 150.2 | |||
| 7a | 116.7 | 122.7 | |||
| 7b | 127.8 | 129.1 | |||
| 8a | 138.3 | 138.5 | |||
| 9 | 110.7 | 109.0 | 7.55 | 7.55 | |
| 10 | 122.4 | 122.8 | 7.30 | 7.32 | |
| 11 | 118.5 | 118.9 | 7.24 | 7.21 | |
| 12 | 120.0 | 119.2 | 8.57 | 8.59 | |
| 12a | 122.7 | 123.1 | |||
| 12b | 101.4 | 100.2 | |||
| 12c | 129.8 | 130.1 | |||
| 13a | 138.6 | 138.2 | |||
| R2 | 0.9759 | 0.9983 |