Spektraris NMR
9α-Hydroxy-14β-(2-methylbutyryl)oxy-2α,5α,10β-triacetoxytaxa-4(20),11-diene
Common Name: 9α-Hydroxy-14β-(2-methylbutyryl)oxy-2α,5α,10β-triacetoxytaxa-4(20),11-diene
Synonyms: 2α,5α,10β-Triacetoxy-14β-(2-methylbutanoyloxy)taxa-4(20),11-dien-9α-ol
CAS Registry Number: 183067-76-7
InChI: InChI=1S/C31H46O9/c1-11-15(2)29(36)40-22-14-16(3)23-27(39-20(7)34)28(35)31(10)13-12-21(37-18(5)32)17(4)24(31)26(38-19(6)33)25(22)30(23,8)9/h15,21-22,24-28,35H,4,11-14H2,1-3,5-10H3/t15-,21-,22-,24-,25-,26-,27+,28-,31+/m0/s1
InChIKey: InChIKey=JQIOGFDAUPKVOL-ANMHUGGBSA-N
Formula: C31H46O9
Molecular Weight: 562.69
Exact Mass: 562.3142
NMR Solvent: CDCl3
MHz: 300.0
Calibration: Not mentioned.
NMR references: Shung-Jim Yang, Jim-Min Fang, and Yu-Shia Cheng (1996). Taxanes from Taxus mairei. Phytochemistry 43, 839–842.
Species: Taxus
Notes: Proton signals not reported for positions 6 and 7. Relative stereochemistry not reported for protons at position 13.
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 1 | 1.82 | d | 2.4 |
| 2 | 5.32 | dd | 6.4, 2.4 |
| 3 | 2.92 | d | 6.4 |
| 5 | 5.29 | br s | |
| 9 | 4.19 | d | 10 |
| 10 | 5.8 | d | 10 |
| 13 | 2.87 | dd | 19.2, 9.2 |
| 13 | 2.32 | m | |
| 14 | 4.93 | dd | 8.8, 4.4 |
| 16 | 1.58 | s | |
| 17 | 1.12 | s | |
| 18 | 2.12 | s | |
| 19 | 0.87 | s | |
| 20 | 4.84 | br s | |
| 20 | 5.28 | br s | |
| 2' | 2.34 | m | |
| 3' | 1.46 | m | |
| 4' | 0.85 | t | 7.2 |
| 5' | 1.11 | d | 7.2 |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 59 |
| 2 | 70 |
| 3 | 44.1 |
| 4 | 141.8 |
| 5 | 78.6 |
| 6 | 28.5 |
| 7 | 25.8 |
| 8 | 44.8 |
| 9 | 76.2 |
| 10 | 76 |
| 11 | 133.2 |
| 12 | 137 |
| 13 | 39.7 |
| 14 | 69.9 |
| 15 | 36.8 |
| 16 | 26.2 |
| 17 | 31.5 |
| 18 | 21 |
| 19 | 22.4 |
| 20 | 117.5 |
| 1' | 175.6 |
| 2' | 41 |
| 3' | 26.7 |
| 4' | 11.5 |
| 5' | 13.9 |
