Spektraris NMR
Taxumairol B
Common Name: Taxumairol B
Synonyms: 2α,5α,10β,13α-Tetraacetoxy-1β,7β,9α-trihydroxy-4β,20-epoxy-tax-11-ene
CAS Registry Number: 142203-64-3
InChI: InChI=1S/C28H40O12/c1-12-17(37-13(2)29)10-28(35)24(40-16(5)32)22-26(8,18(33)9-19(38-14(3)30)27(22)11-36-27)23(34)21(39-15(4)31)20(12)25(28,6)7/h17-19,21-24,33-35H,9-11H2,1-8H3/t17-,18-,19-,21+,22-,23-,24-,26+,27+,28+/m0/s1
InChIKey: InChIKey=WJMBBODKITXTJA-HIRGMTDPSA-N
Formula: C28H40O12
Molecular Weight: 568.61
Exact Mass: 568.252
NMR Solvent: CDCl3
MHz: 300.0
Calibration: Not mentioned in reference.
NMR references: Shen, Y.-C., Tai, H.-R., and Chen, C.-Y. (1996). New Taxane Diterpenoids from the Roots of Taxus mairei. J. Nat. Prod. 59, 173–176.
Species: Taxus
Notes: Assignments missing for protons at position 6.
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 2 | 5.33 | d | 3.3 |
| 3 | 3.08 | d | 3.9 |
| 5 | 4.21 | br s | |
| 7 | 4.26 | dd | 11.7, 5.1 |
| 9 | 4.58 | d | 10.3 |
| 10 | 6.05 | d | 10.3 |
| 13 | 6.06 | m | |
| 14β | 2.52 | m | |
| 16 | 1.53 | s | |
| 17 | 1.24 | s | |
| 18 | 2.18 | s | |
| 19 | 1.39 | s | |
| 20 | 3.48 | d | 5.4 |
| 20 | 2.33 | d | 5.4 |
| OAc | 2.14 | s | |
| OAc | 2.1 | s | |
| OAc | 2.06 | s | |
| OAc | 2.19 | s |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 76 |
| 2 | 71.2 |
| 3 | 40.2 |
| 4 | 58.4 |
| 5 | 78.2 |
| 6 | 33.1 |
| 7 | 69.6 |
| 8 | 46.5 |
| 9 | 78.3 |
| 10 | 74 |
| 11 | 136.2 |
| 12 | 140.1 |
| 13 | 72.6 |
| 14 | 38.6 |
| 15 | 43.4 |
| 16 | 21.7 |
| 17 | 15.5 |
| 18 | 28.4 |
| 19 | 13.5 |
| 20 | 49.9 |
| OAc | 169.9 |
| OAc | 21.4 |
| OAc | 169.8 |
| OAc | 21.2 |
| OAc | 169.2 |
| OAc | 20.9 |
| OAc | 170.1 |
| OAc | 22.1 |
