Spektraris NMR
13-Epi-10-deacetylbaccatin III
Common Name: 13-Epi-10-deacetylbaccatin III
Synonyms: (-)-10-Deacetyl-13-epibaccatin III
CAS Registry Number: 172018-16-5
InChI: InChI=1S/C29H36O10/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/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18+,19-,21-,22+,24+,27-,28+,29-/m1/s1
InChIKey: InChIKey=YWLXLRUDGLRYDR-LHDQCKIRSA-N
Formula: C29H36O10
Molecular Weight: 544.59
Exact Mass: 544.2308
NMR Solvent: DMSO-d6
MHz: 300.0
Calibration: TMS
NMR references: Gabetta, B., de Bellis, P., Pace, R., Appendino, G., Barboni, L., Torregiani, E., Gariboldi, P., and Viterbo, D. (1995). 10-Deacetylbaccatin III Analogues from Taxus baccata. J. Nat. Prod. 58, 1508–1514.
Species: Taxus
Notes:
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 2 | 5.36 | d | 6.9 |
| 3 | 3.52 | d | 6.9 |
| 5 | 4.92 | br d | 8.5 |
| 6α | 2.3 | m | |
| 6β | 1.62 | m | |
| 7 | 4.02 | m | |
| 10 | 5.11 | d | 2.4 |
| 13 | 3.71 | m | |
| 14α | 2.56 | dd | 14, 9.8 |
| 14β | 1.73 | br d | 14 |
| 16 | 0.95 | s | |
| 17 | 1.12 | s | |
| 18 | 1.85 | br s | |
| 19 | 1.51 | s | |
| 20α | 4.02 | s | |
| 20β | 4.02 | s | |
| Ac | 2.25 | s | |
| Benzoate | 8 | d | 7.6 |
| Benzoate | 7.54 | t | 7.6 |
| Benzoate | 7.64 | t | 7.6 |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 81.7 |
| 2 | 71.1 |
| 3 | 46.8 |
| 4 | 81 |
| 5 | 83.9 |
| 6 | 37.1 |
| 7 | 71.3 |
| 8 | 57.8 |
| 9 | 210.1 |
| 10 | 75.4 |
| 11 | 138.6 |
| 12 | 139.4 |
| 13 | 68.2 |
| 14 | 38.2 |
| 15 | 42.1 |
| 16 | 19.2 |
| 17 | 32 |
| 18 | 18.2 |
| 19 | 9.8 |
| 20 | 75.7 |
| Ac | 170.3 |
| Ac | 22.3 |
| Benzoate CO | 165.5 |
| Benzoate ipso | 130.6 |
| Benzoate ortho | 129.9 |
| Benzoate meta | 129.1 |
| Benzoate para | 133.7 |
