Spektraris NMR
13α-acetoxy-5α-cinnamoyloxy-11(15→1)abeotaxa-4(20),11-diene-9α,10β,15-triol
Common Name: 13α-acetoxy-5α-cinnamoyloxy-11(15→1)abeotaxa-4(20),11-diene-9α,10β,15-triol
Synonyms:
CAS Registry Number:
InChI: 1S/C34H46O4/c1-21-24(4)33(9)18-17-28(38-30(36)16-15-26-13-11-10-12-14-26)22(2)27(33)19-34(32(6,7)8)20-29(37-25(5)35)23(3)31(21)34/h10-16,21,24,27-29H,2,17-20H2,1,3-9H3/b16-15+/t21-,24-,27+,28-,29-,33-,34-/m1/s1
InChIKey: RHAITZDMRHUFAN-FHXGDZRFSA-N
Formula: C31H40O7
Molecular Weight: 524.6435
Exact Mass: 524.2816
NMR Solvent: CDCl13
MHz: 500 and 300 (1H); 125 (13C)
Calibration: TMS
NMR references: Hiromasa Kiyota, Qing-wen Shi, Takayuki Oritani & Ligeng Li (2001). New 11(15→1) Abeotaxane, 11(15→1), 11(10→9)Bisabeotaxane and 3,11-Cyclotaxanes from Taxus yunnanensis. Bioscience, Biotechnology, and Biochemistry, 65:1, 35-40, DOI: 10.1271/bbb.65.35
Species: T. yunnanensis seeds- collected in Congteng County of the Yunnan province in October 1995. The botanical identification was made by Prof. J. H. Wang, Department of Medicinal Plants, School of Pharmaceutical Science, Hebei Medical University, P.R. China. A voucher specimen has been deposited in the laboratory of Graduate School of Agricultural Science, Tohoku University.
Notes:
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 2 | 1.89 | m | |
| 3 | 2.72 | br.d | 8.2 |
| 5 | 5.49 | t | 2.7 |
| 6a | 1.88 | m | |
| 6b | 1.3 | m | |
| 7a | 1.6 | m | |
| 7b | 1.76 | m | |
| 9 | 4.05 | d | 9.6 |
| 10 | 4.46 | d | 9.6 |
| 13 | 5.44 | t | 7.7 |
| 14α | 1.09 | m | |
| 14β | 2.4 | dd | 6.9, 14 |
| 16 | 1.31 | s | |
| 17 | 1.15 | s | |
| 18 | 1.92 | d | 0.8 |
| 19 | 0.95 | s | |
| 20a | 4.47 | br.s | |
| 20b | 5.23 | br.s | |
| 2' | 6.4 | d | 15.9 |
| 3' | 7.65 | d | 15.9 |
| 5' | 7.52 | m | |
| 6' | 7.36 | m | |
| 7' | 7.36 | m | |
| 13-AcO | 1.52 | s |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 62.1 |
| 2 | 27.9 |
| 3 | 40.9 |
| 4 | 147.5 |
| 5 | 75.3 |
| 6 | 29.7 |
| 7 | 29 |
| 8 | 41.6 |
| 9 | 79.5 |
| 10 | 69.4 |
| 11 | 141 |
| 12 | 141.8 |
| 13 | 80.1 |
| 14 | 44.4 |
| 15 | 76.6 |
| 16 | 25 |
| 17 | 27.5 |
| 18 | 11.4 |
| 19 | 17.3 |
| 20 | 112 |
| 1' | 165.7 |
| 2' | 118.7 |
| 3' | 154.4 |
| 4' | 134.4 |
| 5' | 128.9 |
| 6' | 128.5 |
| 7' | 130.7 |
| 13-AcO | 171.1 |
