Spektraris NMR
1β,7β-Dihydroxytaxinine
Common Name: 1β,7β-Dihydroxytaxinine
Synonyms: 5α-Cinnamoyl-2α,9α,10β-triacetoxytaxa-4(20),11-diene-1β,7β-diol
CAS Registry Number: 276870-97-4
InChI: InChI=1S/C35H42O11/c1-18-24(39)17-35(42)31(44-21(4)37)29-19(2)25(46-27(41)15-14-23-12-10-9-11-13-23)16-26(40)34(29,8)32(45-22(5)38)30(43-20(3)36)28(18)33(35,6)7/h9-15,25-26,29-32,40,42H,2,16-17H2,1,3-8H3/b15-14+/t25-,26-,29-,30+,31-,32-,34+,35+/m0/s1
InChIKey: InChIKey=NTSFDQOXEXWISC-GJBPBGGESA-N
Formula: C35H42O11
Molecular Weight: 638.7
Exact Mass: 638.2727
NMR Solvent: CDCl3
MHz: 500.0
Calibration: TMS
NMR references: Cheng, Q., Oritani, T., and Horiguchi, T. (2000). Two Novel Taxane Diterpenoids From the Needles of Japanese Yew, Taxus Cuspidata. Bioscience, Biotechnology, and Biochemistry 64, 894–898.
Species: Taxus
Notes:
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 2 | 5.56 | d | 6 |
| 3 | 3.18 | d | 6 |
| 5 | 5.35 | t | 3 |
| 6α | 2.19 | ddd | 14.5, 5, 3 |
| 6β | 1.74 | m | |
| 7 | 4.19 | dd | 11.5, 5 |
| 9 | 5.89 | d | 10.9 |
| 10 | 6.08 | d | 10.9 |
| 14α | 2.63 | d | 20 |
| 14β | 2.94 | d | 20 |
| 16 | 1.72 | s | |
| 17 | 1.24 | s | |
| 18 | 2.29 | s | |
| 19 | 0.99 | s | |
| 20a | 5.37 | s | |
| 20b | 4.93 | s | |
| 2-OAc | 2.14 | s | |
| 9-OAc | 2.07 | s | |
| 10-OAc | 2.09 | s | |
| 2' | 6.43 | d | 16 |
| 3' | 7.67 | d | 16 |
| 5', 9' | 7.78 | m | |
| 6', 8' | 7.44 | m | |
| 7' | 7.44 | m | |
| 7-OH | 2.58 | br s |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 78.7 |
| 2 | 71.6 |
| 3 | 43.6 |
| 4 | 140.3 |
| 5 | 78.1 |
| 6 | 34.6 |
| 7 | 69 |
| 8 | 46.7 |
| 9 | 75.9 |
| 10 | 73.2 |
| 11 | 152.1 |
| 12 | 140 |
| 13 | 199.4 |
| 14 | 43.9 |
| 15 | 41.5 |
| 16 | 20.1 |
| 17 | 34.6 |
| 18 | 14.3 |
| 19 | 12.7 |
| 20 | 117.5 |
| 2-OAc | 169.4 |
| 2-OAc | 21.4 |
| 9-OAc | 169.9 |
| 9-OAc | 20.9 |
| 10-OAc | 171.4 |
| 10-OAc | 20.6 |
| 1' | 166.2 |
| 2' | 118.1 |
| 3' | 146 |
| 4' | 134.6 |
| 5', 9' | 128.5 |
| 6', 8' | 129.1 |
| 7' | 130.4 |
