Spektraris NMR
7-Deacetoxytaxuspine D
Common Name: 7-Deacetoxytaxuspine D
Synonyms: 7α,11-Dihydroxy-2α,9α,10β,13-tetraacetoxy-5α-cinnamoyloxytaxa-4(20),12-diene
CAS Registry Number: 525601-73-4
InChI: InChI=1S/C37H46O12/c1-19-27(49-30(43)16-15-25-13-11-10-12-14-25)18-29(42)36(9)31(19)32(46-22(4)39)26-17-28(45-21(3)38)20(2)37(44,35(26,7)8)34(48-24(6)41)33(36)47-23(5)40/h10-16,26-27,29,31-34,42,44H,1,17-18H2,2-9H3/b16-15+/t26-,27-,29-,31-,32+,33-,34-,36+,37-/m0/s1
InChIKey: InChIKey=DBZFNHBVCLHAHY-SJYNCOLHSA-N
Formula: C37H46O12
Molecular Weight: 682.75
Exact Mass: 682.2989
NMR Solvent: CDCl3
MHz: 500.0
Calibration: Not mentioned.
NMR references: Shi, Q.-W., Sauriol, F., Mamer, O., and Zamir, L.O. (2003). New Taxanes from the Needles of Taxus canadensis. J. Nat. Prod. 66, 470–476.
Species: Taxus
Notes:
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 1 | 1.9 | m | |
| 2 | 5.77 | d | 7.2 |
| 3 | 3.51 | d | 7.2 |
| 5 | 5.28 | br dd | 9.7, 6.5 |
| 6a | 2.16 | m | |
| 6b | 1.89 | m | |
| 7 | 3.38 | br t | 9 |
| 9 | 4.98 | d | 5 |
| 10 | 5.46 | d | 5 |
| 14a | 2.52 | ddq | 18.7, 7.7, 1.9 |
| 14b | 2.37 | d | 18.7 |
| 16 | 1.17 | s | |
| 17 | 1.51 | s | |
| 18 | 1.65 | s | |
| 19 | 1.43 | s | |
| 20a | 5.05 | br s | |
| 20b | 4.99 | br s | |
| OAc-13 | 2.2 | s | |
| OAc-10 | 2.15 | s | |
| OAc-9 | 2.11 | s | |
| OAc-2 | 2.01 | s | |
| 2' | 6.46 | d | 16 |
| 3' | 7.68 | d | 16 |
| Ph-o | 7.52 | m | |
| Ph-m | 7.38 | m | |
| Ph-p | 7.38 | m |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 50.2 |
| 2 | 68.7 |
| 3 | 40.2 |
| 4 | 143.6 |
| 5 | 67.6 |
| 6 | 34.8 |
| 7 | 68 |
| 8 | 44 |
| 9 | 75.3 |
| 10 | 77.5 |
| 11 | 78 |
| 12 | 123.8 |
| 13 | 144.2 |
| 14 | 25.7 |
| 15 | 41.1 |
| 16 | 31.6 |
| 17 | 23.8 |
| 18 | 11.7 |
| 19 | 13.3 |
| 20 | 109.3 |
| OAc | 20.6 |
| OAc | 168.5 |
| OAc | 21 |
| OAc | 169.9 |
| OAc | 20.7 |
| OAc | 171.1 |
| OAc | 21.4 |
| OAc | 170.5 |
| 1' | 164.9 |
| 2' | 117.7 |
| 3' | 144.8 |
| Ph-3' | 134.1 |
| Ph-o | 128 |
| Ph-m | 129 |
| Ph-p | 130.3 |
