Table 10.
Experimental and calculated 1H and 13C chemical shift values of 1-(4-BP)DHCBN-3,8-D (ppm).
| Atoms | Experimental chemical shift (ppm) | Calculated chemical shift (ppm) | Degeneracy (ppm) | RMSD (R) and R2 Values |
|---|---|---|---|---|
| 30H | 8.16 | 8.56 | 1.000 | For 1H |
| 27H | 8.08 | 8.37 | 1.000 | R = 0.998 |
| 11H | 7.80 | 7.88 | 2.000 | R2=0.996 |
| 32H | 7.80 | 7.88 | 2.000 | |
| 31H | 7.48 | 7.92 | 1.000 | |
| 9H | 7.47 | 7.66 | 1.000 | |
| 8H | 7.42 | 7.60 | 1.000 | |
| 5H | 7.40 | 7.54 | 1.000 | |
| 15H | 6.59 | 6.90 | 1.000 | |
| 17H | 4.51 | 4.48 | 1.000 | |
| 19H | 4.13 | 4.37 | 1.000 | |
| 18C | 195.3 | 195.5 | 1.000 | |
| 20C | 195.3 | 195.7 | 1.000 | For 13C |
| 12C | 148.0 | 148.6 | 1.000 | R = 0.998 |
| 2C | 134.7 | 134.3 | 1.000 | R2=0.996 |
| 29C | 133.8 | 133.7 | 1.000 | |
| 28C | 133.8 | 133.0 | 1.000 | |
| 21C | 131.8 | 131.7 | 1.000 | |
| 23C | 131.8 | 131.6 | 1.000 | |
| 4C | 130.8 | 130.8 | 1.000 | |
| 3C | 130.8 | 130.7 | 1.000 | |
| 10C | 129.3 | 129.4 | 1.000 | |
| 7C | 127.8 | 127.5 | 1.000 | |
| 6C | 127.8 | 127.5 | 1.000 | |
| 25C | 127.6 | 127.4 | 1.000 | |
| 26C | 127.1 | 127.1 | 1.000 | |
| 13C | 123.4 | 123.2 | 1.000 | |
| 14C | 52.1 | 52.6 | 1.000 | |
| 16C | 49.1 | 49.7 | 1.000 |