Spektraris NMR
2α,9α,10β-Trihydroxy-5α-cinnamoxytaxa-4(20),11-dien-13-one
Common Name: 2α,9α,10β-Trihydroxy-5α-cinnamoxytaxa-4(20),11-dien-13-one
Synonyms: 5α-cinnamoyltaxicin II
CAS Registry Number: 172304-01-7
InChI: InChI=1S/C29H36O6/c1-16-20(30)15-19-25(32)24-17(2)21(35-22(31)12-11-18-9-7-6-8-10-18)13-14-29(24,5)27(34)26(33)23(16)28(19,3)4/h6-12,19,21,24-27,32-34H,2,13-15H2,1,3-5H3/b12-11+/t19-,21-,24-,25+,26+,27-,29+/m0/s1
InChIKey: InChIKey=OFMCNWVMMIJDPE-UMOQMHEWSA-N
Formula: C29H36O6
Molecular Weight: 480.59
Exact Mass: 480.2512
NMR Solvent: CDCl3
MHz: 500.0
Calibration: CDCl3 solvent residues 7.25 and 77.0 ppm for proton and carbon respectively.
NMR references: Shi, Q.-W., Lederman, Z., Sauriol, F., McCollum, R.S., and Zamir, L.O. (2004). A Yew in Israel, New Taxane Derivatives†. J. Nat. Prod. 67, 168–173.
Species: Taxus
Notes:
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 1 | 2.36 | dd | 6.9, 2.1 |
| 2 | 4.21 | dd | 6.4, 2.1 |
| 3 | 3.23 | d | 6.4 |
| 5 | 5.32 | br s | |
| 6a | 1.99 | m | |
| 6b | 1.77 | m | |
| 7a | 1.78 | m | |
| 7b | 1.47 | m | |
| 9 | 4.09 | d | 9.2 |
| 10 | 4.87 | d | 9.2 |
| 14a | 2.84 | dd | 19.8, 7 |
| 14b | 2.24 | d | 19.8 |
| 16 | 1.25 | s | |
| 17 | 1.64 | s | |
| 18 | 2.11 | s | |
| 19 | 1.14 | s | |
| 20a | 5.42 | br s | |
| 20b | 5.37 | br s | |
| 2' | 6.4 | d | 16 |
| 3' | 7.64 | d | 16 |
| Ph-o | 7.75 | br d | 7.5 |
| Ph-m | 7.44 | m | |
| Ph-p | 7.39 | m |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 51.3 |
| 2 | 68 |
| 3 | 45 |
| 4 | 143.9 |
| 5 | 78.1 |
| 6 | 28.9 |
| 7 | 26.3 |
| 8 | 44.6 |
| 9 | 77.6 |
| 10 | 73.4 |
| 11 | 155.2 |
| 12 | 135 |
| 13 | 199.9 |
| 14 | 35.7 |
| 15 | 37.6 |
| 16 | 37.9 |
| 17 | 25.3 |
| 18 | 13.9 |
| 19 | 17.7 |
| 20 | 117.3 |
| Cinn-1 | 166.1 |
| Cinn-2 | 117.9 |
| Cinn-3 | 145.5 |
| Ph-4 | 134.6 |
| Ph-o | 128.3 |
| Ph-m | 128.7 |
| Ph-p | 130.1 |
