NMR and MS data for the metabolites isolated from microsomal incubations
| M3 | M5a | M5b | M6a | M6b | M10 | M12 | M13 | M14 | M15 | |
|---|---|---|---|---|---|---|---|---|---|---|
| NMR data (ppm) | ||||||||||
| 3α-H (3β-OH,5α-H) | 3.54 | 3.55 | ||||||||
| 3β-H (3α-OH,5α-H) | 4.02 | 4.02 | ||||||||
| 4-H (3-keto-Δ4) | 5.92 | 5.92 | 5.85 | 5.85 | 5.88 | |||||
| 6β-H (6α-OH) | 3.15 | |||||||||
| 6α-H (6β-OH) | 4.31 | 4.31 | ||||||||
| 1α-H | 0.81 | 0.75 | 1.12 | 1.12 | ||||||
| 1β-H | 2.32 | 2.30 | 2.58 | 2.02 | ||||||
| 2α-H | 1.92 | 1.74 | 1.92 | 2.28 | 1.75 | |||||
| 2β-H | 1.25 | 1.21 | 2.46 | 1.54 | ||||||
| 4α-H | 2.48 | 1.71 | 1.87 | 2.26 | 1.70 | |||||
| 4β-H | 0.95 | 1.32 | ||||||||
| 7α-H | 0.91 | 1.01 | ||||||||
| 10β-H | 3.04 | 1.23 | 3.03 | |||||||
| 11 CH2 | 5.03/4.96 | 4.94/4.67 | 5.06/4.85 | 5.04/4.92 | 5.03/4.95 | 4.91/4.68 | 5.08/4.92 | 4.92/4.67 | 4.98/4.81 | 4.92/4.67 |
| 15β-H (15α-OH) | 4.05 | 3.99 | ||||||||
| 17-Ethinyl | 2.95 | 2.93 | 2.93 | 3.01 | 2.96 | 2.93 | 2.96 | 2.92 | 2.92 | 2.92 |
| 18-CH2-OH | 3.96/3.70 | 3.96/3.69 | ||||||||
| 18-CH3 | 1.01 | 1.05 | 1.02 | 1.01 | 1.07 | 1.01 | 1.03 | 1.01 | ||
| MS data (m/z) | ||||||||||
| EI [M]+·ion | 356 | 344 | 340 | 340 | ||||||
| CI [M+H]+ion | 357 | 345 | 341 | 341 |
EI, electron ionization; CI, chemical ionization.