Proton and carbon NMR chemical shift assignments for daphnetin and its metabolites
| Position | Daphnetin | M-1 | M-2 | |||
|---|---|---|---|---|---|---|
| Δ 1H Mult (J in Hz) | δ 13C | δ 1H Mult (J in Hz) | Δ 13C | δ 1H Mult (J in Hz) | δ 13C | |
| 2 | 160.4 | 160.0 | 159.9 | |||
| 3 | 6.19 t (9.6) | 111.2 | 7.09 d (8.4) | 112.0 | 6.85 d (8.4) | 113.6 |
| 4 | 7.90 d (9.0) | 143.7 | 7.95 d (9.6) | 142.8 | 7.93 d (9.6) | 144.7 |
| 5 | 7.01 d (8.4) | 118.8 | 7.13 d (9.0) | 118.2 | 7.30 d (8.4) | 124.3 |
| 6 | 6.80 t (7.8) | 112.5 | 6.32 d (9.6) | 114.5 | 6.22 d (9.6) | 111.4 |
| 7 | 9.33 brs | 149.7 | 147.8 | 154.0 | ||
| 8 | 10.01 brs | 132.1 | 134.1 | 130.9 | ||
| 9 | 145.1 | 144.6 | 147.8 | |||
| 10 | 112.1 | 113.5 | 113.7 | |||
| 1′ | 5.04 d (7.8) | 101.2 | 5.02 d (7.2) | 103.8 | ||
| 2′ | 3.38 (1H, m) | 72.9 | 3.42 (1H, m) | 73.4 | ||
| 3′ | 3.34 (1H, m) | 75.2 | 3.28 (1H, m) | 75.7 | ||
| 4′ | 3.41 (1H, m) | 71.4 | 3.48 (1H, m) | 71.6 | ||
| 5′ | 3.90 (1H, d, J = 9.6 Hz) | 75.3 | 3.61 (1H, d, J = 9.0 Hz) | 76.2 | ||
| 6′ | 170.1 | 170.4 | ||||
brs, broad singlet; d, doublet; t, triple; m, multiplet.