Spektraris NMR
20-acetoxy-2α-benzoyloxy-4α,5α,7β,9α,13α-pentahydroxy-11(15→1),11(10→9)bisabeotax-11-ene-10,15-lactone
Common Name: 20-acetoxy-2α-benzoyloxy-4α,5α,7β,9α,13α-pentahydroxy-11(15→1),11(10→9)bisabeotax-11-ene-10,15-lactone
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H38O11/c1-14-17(31)12-27-20(14)29(37,24(35)40-25(27,3)4)26(5)18(32)11-19(33)28(36,13-38-15(2)30)21(26)22(27)39-23(34)16-9-7-6-8-10-16/h6-10,14,17-22,31-33,36-37H,11-13H2,1-5H3/t14?,17-,18-,19-,20+,21-,22?,26+,27-,28-,29+/m0/s1
InChIKey: TUQOWJDRKQTPSG-FFOYSGNBSA-N
Formula: C29H36O11
Molecular Weight: 560.2257
Exact Mass: 560.2299
NMR Solvent: CDCl3
MHz: 500 (1H); 300 (13C)
Calibration: TMS
NMR references: Kiyota, H.
Shi, Q. W.
Oritani, T.
Li, L. Biosci. Biotechnol. Biochem. 2001, 65, 35
Species: Taxus yunnanensis seeds from the Congteng area of Yunnan Province, China
Notes: structure data identified in taxus
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 2 | 5.9 | d | 12.3 |
| 3 | 2.75 | d | 12.3 |
| 5 | 3.76 | t | 3 |
| 6α | 1.8 | br.dd | 11.3, 15.1 |
| 6β | 2.2 | br.dd | 5, 15.1 |
| 7 | 4.38 | dd | 5, 11.3 |
| 13 | 4.56 | t | 8.9 |
| 14α | 2.2 | dd | 7.1, 15.1 |
| 14β | 2.36 | dd | 7.8, 15.1 |
| 16 | 1.36 | s | |
| 17 | 1.2 | s | |
| 18 | 2.1 | br.s | |
| 19 | 1.21 | s | |
| 20α | 4.27 | d | 12.6 |
| 20β | 4.48 | d | 12.6 |
| 5' | 8.04 | br.dd | 8 |
| 6' | 7.45 | m | |
| 7' | 7.6 | m | |
| 20-OAc | 1.9 | s |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 61.3 |
| 2 | 69.1 |
| 3 | 45 |
| 4 | 75.2 |
| 5 | 69.2 |
| 6 | 33.1 |
| 7 | 67.7 |
| 8 | 48.9 |
| 9 | 84.5 |
| 10 | 174.8 |
| 11 | 131.2 |
| 12 | 139.8 |
| 13 | 79.7 |
| 14 | 36.8 |
| 15 | 90.3 |
| 16 | 22.7 |
| 17 | 29.7 |
| 18 | 10.9 |
| 19 | 11.6 |
| 20 | 63.8 |
| 4' | 129.7 |
| 5' | 129.7 |
| 6' | 128.8 |
| 7' | 133.7 |
| Ph-CO | 165 |
