1H-NMR assignment of metabolite (2)
| Assignment | Metabolites | ||||
|---|---|---|---|---|---|
| M7 | M7-sulfate | M8 | M9 | M10 | |
| 2′,6′ | 7.35 (2H) | 7.48 (2H) | 7.34 (AA′BB′,2H) | ||
| 4′ | |||||
| 3′,5′ | 6.92 (2H) | 7.42 (2H) | 7.55 (5H) | 6.92 (AA′BB′,2H) | |
| 7" | 7.20 (s,1H) | 7.20 (s,1H) | 7.26 (s,1H) | 7.07 (s,1H) | 7.07 (s,1H) |
| 4" | 6.91 (s,1H) | 6.91 (s,1H) | 7.19 (s,1H) | 6.88 (s,1H) | 6.87 (s,1H) |
| 1-CH2 | 4.23 (s,2H) | 4.22 (s,2H) | 4.34 (s,2H) | 4.22 (s,2H) | |
| 5"-OCH3 | 4.01 (s,3H) | ||||
| 6"-OCH3 | 3.93 (s,3H) | 3.93 (s,3H) | 3.92 (s,3H) | ||
| 2e,6e | 3.47 (m,2H) | 3.52 (2H) | 3.53 (2H) | ||
| 3"(HA) | |||||
| 2a,6a | 3.00 (ddd,J = 13,13,3,2H) | 2.92 (br,2H) | 3.05 (ddd,J = 13,13,3,2H) | 3.06 (ddd,J = 13,13,2,2H) | 3.00 (ddd,J = 13,13,3,2H) |
| 2" | 2.62 (ddd,J = 9,5,3,1H) | ||||
| 3"(HB) | 2.73 (2H) | 2.74 (2H) | 2.71 (2H) | 2.70 (2H) | |
| 3e or 5e | 2.13 (br d,J = 15,1H) | 2.09 (br,1H) | 2.20 (br d,J = 14,1H) | 2.13 (br d,J = 15,1H) | 2.15 (br d,J = 14,1H) |
| 3e or 5e | 2.05 (br d,J = 16,1H) | 2.00 (br,1H) | 2.05 (br d,J = 15,1H) | 2.04 (br d,J = 16,1H) | |
| 4 | 2.09 (2H) | ||||
| 4-CH2(HA) | 1.87 (2H) | 1.87 (2H) | 1.92 (ddd,J = 14,5,5,1H) | 1.86 (2H) | 1.85 (2H) |
| 3a,5a | 1.50 (br dd,J = 14,14,2H) | ||||
| 4-CH2(HB) | 1.44 (3H) | 1.44 (3H) | 1.60 (ddd,J = 14,9,5,1H) | 1.50 (3H) | 1.47 (3H) |
Reference: CHD2OD/δ3.35. s, singlet; dd, double doublet; ddd, double double doublet; J, coupling constant; m, multiplet; br, broad.