Spektraris NMR
2α,20-Dihydroxy-9α-acetoxytaxa-4(20),11-dien-13-one
Common Name: 2α,20-Dihydroxy-9α-acetoxytaxa-4(20),11-dien-13-one
Synonyms: 9α-Acetoxy-2α,20-dihydroxytaxa-4,11-dien-13-one
CAS Registry Number: 244166-99-2
InChI: InChI=1S/C22H32O5/c1-12-15-10-18(27-13(2)24)22(5)8-6-7-14(11-23)19(22)20(26)16(9-17(12)25)21(15,3)4/h7,16,18-20,23,26H,6,8-11H2,1-5H3/t16-,18-,19-,20+,22-/m0/s1
InChIKey: InChIKey=ONQOKUVWUDIFQB-XZEAGOEVSA-N
Formula: C22H32O5
Molecular Weight: 376.49
Exact Mass: 376.225
NMR Solvent: CDCl3
MHz: 500.0
Calibration: TMS
NMR references: Shi, Q., Oritani, T., Sugiyama, T., Murakami, R., and Wei, H. (1999). Six New Taxane Diterpenoids from the Seeds of Taxus chinensis var. mairei and Taxus yunnanensis. J. Nat. Prod. 62, 1114–1118.
Species: Taxus
Notes: Two carbon signals were reported for position 14, this is an error in literature. We did not tabulate these signals in carbon nmr data.
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 1 | 2.52 | dd | 7.4, 4.1 |
| 2 | 4.13 | dd | 9.1, 4.1 |
| 3 | 2.73 | br d | 9.1 |
| 5 | 5.44 | br s | |
| 6 | 2.1 | m | |
| 7 | 1.55 | m | |
| 9 | 5.29 | dd | 8.5, 5 |
| 10α | 2.72 | dd | 14.3, 5 |
| 10β | 2.9 | dd | 14.3, 8.5 |
| 14α | 2.45 | d | 19.8 |
| 14β | 2.75 | dd | 19.8 |
| 16 | 1.19 | s | |
| 17 | 1.5 | s | |
| 18 | 1.83 | s | |
| 19 | 0.92 | s | |
| 20a | 4.18 | br d | 12.4, 2 |
| 20b | 4.32 | br d | 12.4, 1.6 |
| OAc-9 | 2.1 | s |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 45.4 |
| 2 | 80.6 |
| 3 | 44.3 |
| 4 | 140.3 |
| 5 | 116.4 |
| 6 | 22.7 |
| 7 | 31.6 |
| 8 | 40.6 |
| 9 | 78.6 |
| 10 | 31.6 |
| 11 | 158.2 |
| 12 | 136 |
| 13 | 200.2 |
| 15 | 37.4 |
| 16 | 25.8 |
| 17 | 37.8 |
| 18 | 15.4 |
| 19 | 17.4 |
| 20 | 70.2 |
| OAc-9 | 21.6 |
| OAc-9 | 171 |
