Spektraris NMR
Taxadiene-5α-acetoxy-9α,10β,13α-triol
Common Name: Taxadiene-5α-acetoxy-9α,10β,13α-triol
Synonyms: Taxa-4(20),11(12)-diene-5α-acetoxy-9α,10β,13α-triol
CAS Registry Number: 824984-98-7
InChI: InChI=1S/C22H34O5/c1-11-15-9-14-10-16(24)12(2)18(21(14,4)5)19(25)20(26)22(15,6)8-7-17(11)27-13(3)23/h14-17,19-20,24-26H,1,7-10H2,2-6H3/t14-,15-,16+,17+,19-,20+,22-/m1/s1
InChIKey: InChIKey=COVBUCJGIFGHQV-CHLLSAJNSA-N
Formula: C22H34O5
Molecular Weight: 378.5
Exact Mass: 378.240625
NMR Solvent: CDCl3
MHz: 300.0
Calibration: Not mentioned in literature reference
NMR references: Chau, M., Jennewein, S., Walker, K., and Croteau, R. (2004). Taxol Biosynthesis: Molecular Cloning and Characterization of a Cytochrome P450 Taxoid 7β-Hydroxylase. Chemistry & Biology 11, 663–672.
Species: Taxus
Notes: Methyl proton assignments missing and some coupling constants are missing from NMR reference.
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 1 | 1.7 | m | |
| 2 | 1.68 | m | |
| 3 | 3.01 | br t | 3.8 |
| 5 | 5.35 | t | 3 |
| 6 | 1.89 | m | |
| 7 | 1.72 | m | |
| 9 | 4.06 | d | 9.3 |
| 10 | 4.82 | d | 9.9 |
| 13 | 4.44 | dd | 2.5 |
| 14α | 1.25 | dd | |
| 14β | 2.86 | dt | 15.3, 9.9, 3.3 |
| 20 | 4.86 | d | 1.2 |
| 20 | 5.19 | d | 1.2 |
| COCH3 | 2.1 | ||
| 0.9 | s | ||
| 1.01 | s | ||
| 1.47 | s | ||
| 2.06 | d | 1.5 |
