Table 3.
The observed and Boltzmann-averaged computed 1H and 13C NMR chemical shifts of the title compound at B3LYP/6–311++G(d,p) level of the theory.
| 13C | Exp. | Vac | CHCl3 | 1H | Exp. | Vac. | CHCl3 |
|---|---|---|---|---|---|---|---|
| C1 | 118.7 | 125.4 | 125.2 | H7 | 7.04 | 7.3 | 7.3 |
| C2 | 119.2 | 127.2 | 126.7 | H8 | 7.04 | 7.3 | 7.3 |
| C3 | 102.2 | 114.1 | 115.4 | H9 | 7.27 | 7.3 | 7.5 |
| C4 | 136.9 | 143.4 | 144.0 | H10 | 7.64 | 7.9 | 7.9 |
| C5 | 127.9 | 134.4 | 134.8 | H17 | 8.52 | 6.9 | 7.4 |
| C6 | 110.5 | 124.6 | 124.3 | H18 | 4.27 | 3.7 | 3.8 |
| C11 | 135.3 | 137.6 | 141.0 | H21 | 2.10 | 2.0 | 2.1 |
| C12 | 28.9 | 30.7 | 30.7 | H22 | 2.31 | 2.3 | 2.4 |
| C13 | 25.1 | 29.9 | 29.7 | H23 | 1.53 | 1.6 | 1.5 |
| C14 | 53.6 | 61.5 | 61.9 | H25 | 2.31 | 2.5 | 2.5 |
| C15 | 121.5 | 127.3 | 126.7 | H27 | 2.56 | 2.9 | 2.9 |
| C20 | 32.4 | 33.2 | 33.2 | H28 | 2.31 | 2.4 | 2.5 |
| C24 | 44.7 | 50.5 | 51.5 | H29 | 1.78 | 1.6 | 1.6 |
| C26 | 33.2 | 36.6 | 36.7 | H32 | 2.63 | 3.1 | 3.1 |
| C30 | 57.9 | 68.5 | 69.3 | H33 | 2.96 | 3.0 | 3.0 |
| C31 | 106.8 | 112.5 | 113.1 | H34 | 4.63 | 4.3 | 4.4 |
| C37 | 52.6 | 56.0 | 57.0 | H38 | 3.38 | 3.5 | 3.5 |
| C41 | 53.2 | 56.5 | 57.3 | H39 | 3.38 | 3.4 | 3.5 |
| H40 | 3.38 | 3.1 | 3.1 | ||||
| H42 | 3.47 | 3.5 | 3.5 | ||||
| H43 | 3.47 | 3.5 | 3.5 | ||||
| H44 | 3.47 | 3.3 | 3.3 | ||||
| H45 | 2.31 | 2.6 | 2.5 | ||||
| H46 | 3.01 | 3.2 | 3.1 |