NMR and MS data for the metabolites isolated from rat urine and feces
| R1 | R2 | R3 | R4 | R5 | R6 | R7 | R8 | R9 | R10 | R11 | R12 | R13 | R14 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NMR data (ppm) | ||||||||||||||
| 2α/β-H (2α/β-OH) | 4.48 | 4.47 | ||||||||||||
| 3β-H (3α-OH,5α-H) | 4.02 | |||||||||||||
| 3α-H (3β-OH,5α-H) | 3.56 | |||||||||||||
| 3β-H (3α-OSO3H,5α-H) | 4.56 | 4.56 | ||||||||||||
| 3α-H (3β-OSO3H,5β-H) | 4.66 | 4.65 | ||||||||||||
| 3α-H (3β-OSO3H,5α-H) | 4.30 | |||||||||||||
| 4-H (3-keto-Δ4) | 5.79 | 5.83 | 5.85 | |||||||||||
| 1α-H | 2.18 | 0.96 | 1.12 | |||||||||||
| 1β-H | 2.12 | 2.05 | 2.57 | |||||||||||
| 2α-H | 2.30 | 2.09 | 2.05 | 2.29 | 2.08 | 1.75 | ||||||||
| 2β-H | 2.63 | 1.54 | 2.47 | 1.52 | ||||||||||
| 4α-H | 2.51 | 2.05 | 1.99 | 2.27 | 2.05 | 1.71 | ||||||||
| 4β-H | 2.77 | 1.30 | 1.30 | |||||||||||
| 7α-H | 1.37 | 1.20 | ||||||||||||
| 10β-H | 2.67 | |||||||||||||
| 11CH2 | 5.03/4.91 | 4.99/4.72 | 5.04/4.90 | 4.98/4.72 | 4.97/4.74 | 4.91/4.70 | 4.90/4.69 | 4.90/4.69 | 5.04/4.92 | 4.97/4.85 | 4.91/4.68 | 4.91/4.68 | ||
| 11-Spiro-oxiran | 3.11/2.66 | 2.92/2.59 | ||||||||||||
| 15β-H (15α-OH) | 4.12 | 4.04 | 4.01 | 4.01 | 3.98 | 3.98 | 3.99 | 4.05 | 4.01 | 3.99 | ||||
| 15β-H (15α-O-glucuronide) | 3.96 | |||||||||||||
| 17-Ethinyl | 2.91 | 2.97 | 3.01 | 2.97 | 3.02 | 2.99 | 2.99 | 2.98 | 3.01 | 2.96 | 2.99 | 2.93 | 2.93 | |
| 18-CH3 | 1.06 | 1.02 | 1.03 | 1.02 | 1.04 | 1.01 | 0.99 | 0.99 | 0.99 | 1.02 | 1.05 | 1.02 | 1.01 | 1.01 |
| H-1 of O-glucuronide | 4.26 | |||||||||||||
| H-2–H-5 ofO-glucuronide | 3.18–3.53 | |||||||||||||
| MS delta (m/z) | ||||||||||||||
| EI [M]+·ion | 356 | 344 | 358 | 344 | 344 | 344 | 340 | 344 | 342 | 328 | 344 | |||
| CI [M+H+ ion | ||||||||||||||
| IS mim | 356 | 516 | 420 | 340 | 424 | 424 | 424 | 424 | 408 | 344 |
EI, electron ionization; CI, chemical ionization; IS, ion spray; mim, monoisotropic mass.