Spektraris NMR
10-Deacetyl-10-oxo-baccatin V
Common Name: 10-Deacetyl-10-oxo-baccatin V
Synonyms: 7-Epi-10-oxo-10-deacetylbaccatin III
CAS Registry Number: 151636-94-1
InChI: InChI=1S/C29H34O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,22,24,31-32,36H,11-13H2,1-5H3/t17-,18+,19+,22-,24-,27+,28-,29+/m0/s1
InChIKey: InChIKey=UEDMLPVUDFCAQM-IWVNULRZSA-N
Formula: C29H34O10
Molecular Weight: 542.57
Exact Mass: 542.2152
NMR Solvent: CDCl3
MHz: Not specified in reference.
Calibration: TMS
NMR references: Fuji, K., Tanaka, K., Li, B., Shingu, T., Sun, H., and Taga, T. (1993). Novel Diterpenoids from Taxus chinensis. J. Nat. Prod. 56, 1520–1531.
Species: Taxus
Notes: Assignments missing for protons at positions 6, 14, and acetate methyl group.
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 2 | 5.8 | d | 7.3 |
| 3 | 4.07 | d | 7.3 |
| 5 | 4.92 | br t | 5.9 |
| 7 | 3.82 | br d | 12 |
| 13 | 4.92 | br t | 5.9 |
| 16 | 1.08 | s | |
| 17 | 1.08 | s | |
| 18 | 1.7 | s | |
| 19 | 1.96 | s | |
| 20 | 4.42 | d | 8.5 |
| 20 | 4.3 | d | 8.5 |
| o-Ph | 8.12 | dd | 7.8, 1.6 |
| m-Ph | 7.5 | m | |
| p-Ph | 7.64 | m |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 79.2 |
| 2 | 74.9 |
| 3 | 39.6 |
| 4 | 81.3 |
| 5 | 82.7 |
| 6 | 35.3 |
| 7 | 77.3 |
| 8 | 57.4 |
| 9 | 208.9 |
| 10 | 189.5 |
| 11 | 140.9 |
| 12 | 146.6 |
| 13 | 67.7 |
| 14 | 38.7 |
| 15 | 39.8 |
| 16 | 26.2 |
| 17 | 22.4 |
| 18 | 14.8 |
| 19 | 14.4 |
| 20 | 77.4 |
| OAc | 172.8 |
| OAc | 22 |
| i-Ph | 129.4 |
| o-Ph | 130.3 |
| m-Ph | 129 |
| p-Ph | 134.2 |
| PhCO | 167.4 |
