Spektraris NMR
1β-Hydroxybaccatin I
Common Name: 1β-Hydroxybaccatin I
Synonyms: 1-Hydroxybaccatin I
CAS Registry Number: 30244-37-2
InChI: InChI=1S/C32H44O14/c1-14-21(41-15(2)33)12-32(39)28(46-20(7)38)26-30(10,22(42-16(3)34)11-23(43-17(4)35)31(26)13-40-31)27(45-19(6)37)25(44-18(5)36)24(14)29(32,8)9/h21-23,25-28,39H,11-13H2,1-10H3/t21-,22-,23-,25+,26-,27-,28-,30+,31+,32+/m0/s1
InChIKey: InChIKey=LUTPIRPNUNHFEV-MBMCFSISSA-N
Formula: C32H44O14
Molecular Weight: 652.68
Exact Mass: 652.2731
NMR Solvent: CDCl3
MHz: 400.0
Calibration: Not mentioned in reference.
NMR references: Zhang, J., Zhang, L., Wang, X., Qiu, D., Sun, D., Gu, J., and Fang, Q. (1998). Microbial Transformation of 10-Deacetyl-7-epitaxol and 1β-Hydroxybaccatin I by Fungi from the Inner Bark of Taxus yunnanensis. J. Nat. Prod. 61, 497–500.
Species: Taxus
Notes:
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 2 | 5.49 | d | 3.6 |
| 3 | 3.18 | d | 3.6 |
| 5 | 4.22 | t | 3 |
| 6α | 2.17 | m | |
| 6β | 1.74 | m | |
| 7 | 5.49 | dd | 12, 4.5 |
| 9 | 6.03 | d | 11.1 |
| 10 | 6.21 | d | 11.1 |
| 13 | 6.08 | br t | 8.2 |
| 14α | 1.88 | dd | 14.8, 6.4 |
| 14β | 2.54 | dd | 14.8, 9.7 |
| 16 | 1.24 | s | |
| 17 | 1.66 | s | |
| 18 | 2.23 | d | 1.3 |
| 19 | 1.25 | s | |
| 20A | 3.55 | d | 5.1 |
| 20B | 2.32 | d | 5.1 |
| OCOCH3 | 2.22 | s | |
| OCOCH3 | 2.12 | s | |
| OCOCH3 | 2.09 | s | |
| OCOCH3 | 2.06 | s | |
| OCOCH3 | 2.05 | s | |
| OCOCH3 | 2 | s |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 76.1 |
| 2 | 72.2 |
| 3 | 41.3 |
| 4 | 58.3 |
| 5 | 77.7 |
| 6 | 31.1 |
| 7 | 68.7 |
| 8 | 46.6 |
| 9 | 75.2 |
| 10 | 70.7 |
| 11 | 135.6 |
| 12 | 140.4 |
| 13 | 71.1 |
| 14 | 38.6 |
| 15 | 43.3 |
| 16 | 28.4 |
| 17 | 21.8 |
| 18 | 15.4 |
| 19 | 137 |
| 20 | 49.9 |
| OCOMe | 21.8 |
| OCOMe | 20.9 |
| OCOMe | 21.8 |
| OCOMe | 21.7 |
| OCOMe | 21.4 |
| OCOMe | 20.7 |
| OCOMe | 170.1 |
| OCOMe | 169.9 |
| OCOMe | 169.7 |
| OCOMe | 169.3 |
| OCOMe | 169.2 |
| OCOMe | 169.2 |
