Table 3 The calculated PAs and ETEs of the studied lignans.
Comp. | X-H (X=C, O) position | PAs (kcal.mol−1) | ETEs (kcal.mol−1) | ||||
|---|---|---|---|---|---|---|---|
Gas phase | Water | Ethanol | Gas phase | Water | Ethanol | ||
1 | O4′-H | 341.6 | 296.3 | 297.8 | 53.9 | 100.0 | 89.5 |
O4-H | 243.7 | 298.4 | 299.9 | 52.9 | 96.7 | 95.2 | |
C7′-H | 363.4 | 230.4 | 331.4 | 30.8 | 64.8 | 63.7 | |
2 | O4-H | 338.1 | 295.7 | 297.0 | 55.0 | 97.4 | 96.1 |
3 | O4-H | 344.7 | 299.9 | 301.4 | 53.9 | 98.1 | 96.7 |
O4′-H | 342.0 | 298.5 | 299.9 | 58.2 | 99.7 | 98.4 | |
C7′-H | 375.7 | 337.9 | 339.1 | 21.6 | 60.0 | 58.7 | |
4 | O4-H | 339.9 | 300.0 | 301.4 | 60.0 | 98.5 | 97.2 |
O4′-H | 342.4 | 300.8 | 302.2 | 57.1 | 94.6 | 93.4 | |
5 | O4-H | 339.3 | 303.3 | 304.5 | 60.9 | 95.1 | 94.4 |
O4′-H | 335.3 | 299.0 | 300.2 | 64.4 | 100.3 | 99.2 | |
C7′-H | 373.6 | 338.7 | 339.8 | 25.9 | 60.7 | 59.6 | |
6 | O4′-H | 335.7 | 294.5 | 295.8 | 57.7 | 99.1 | 97.8 |
7 | O4-H | 342.6 | 297.9 | 299.3 | 56.1 | 100.4 | 99.0 |
C2-H | 377.5 | 337.7 | 339.0 | 16.6 | 56.4 | 55.1 | |
8 | O4-H | 342.8 | 299.7 | 301.2 | 56.3 | 98.4 | 97.0 |
O4′-H | 343.7 | 303.1 | 304.4 | 54.8 | 94.7 | 93.4 | |
C7′-H | 364.7 | 331.1 | 332.2 | 31.8 | 66.0 | 64.9 | |
9 | O4-H | 338.8 | 293.9 | 295.3 | 54.1 | 99.5 | 98.0 |
O4′-H | 342.7 | 295.6 | 297.1 | 51.2 | 97.6 | 96.1 | |
10 | O4-H | 348.4 | 297.5 | 297.1 | 50.9 | 97.9 | 98.4 |
O4′-H | 342.8 | 299.6 | 301.0 | 56.3 | 94.5 | 93.3 | |
O11-H | 341.0 | 300.6 | 301.9 | 75.0 | 115.9 | 114.6 | |
C12-H | 374.3 | 338.4 | 339.5 | 21.0 | 56.6 | 55.5 | |
