Table 1.
Spin-spin coupling constants (calculated and experimental values) for conformers A1–D2 of compound 12. Coupling constants are shown in Hz. Experimental values were recorded in CDCl3.
| |||||||
|---|---|---|---|---|---|---|---|
| C1 (RS-north) | |||||||
| Relative E (kJ/mol) | JF-H1′ (Hz) | JF-H3′ (Hz) | JH1′-H2′ (Hz) | JH2′-H3′ (Hz) | JH3′-H4′ (Hz) | Avg. Deviation | |
| A1 (SR-north) | 0 | 3.7 | 18.0 | 7.2 | 6.3 | 8.6 | 4.48 |
| A2 (SR-south) | 2.58 | 32.9 | 18.7 | 1.9 | 0.9 | 1.9 | 3.00 |
| B1 (RR-north) | 0 | 20.0 | 39.9 | 0.8 | 3.4 | 8.6 | 6.21 |
| B2 (RR-south) | 9.47 | 16.9 | 3.2 | 6.1 | 5.8 | 1.0 | 2.31 |
| C1 (RS-north) | 0 | 22.8 | 17.7 | 0.8 | 1.2 | 3.2 | 1.68 |
| C2 (RS-south) | 31.44 | 20.0 | 24.5 | 4.2 | 6.2 | 7.3 | 3.46 |
| D1 (SS-north) | 9.83 | 6.2 | 3.5 | 7.2 | 6.4 | 2.7 | 3.77 |
| D2 (SS-south) | 0 | 24.1 | 39.2 | 3.6 | 3.8 | 7.5 | 6.11 |
| Experimental | 21.2 | 9.6 | 0 | 0 | 2.8 | ||