Spektraris NMR
1β,2α,9α,10β-Tetrahydroxy-5α-cinnamoyloxytaxa-4(20),11-dien-13-one
Common Name: 1β,2α,9α,10β-Tetrahydroxy-5α-cinnamoyloxytaxa-4(20),11-dien-13-one
Synonyms: 5α-cinnamoyloxy-1β,2α,9α,10β-tetrahydroxytaxa-4(20),11-dien-13-one
CAS Registry Number: 185942-07-8
InChI: InChI=1S/C29H36O7/c1-16-19(30)15-29(35)25(33)23-17(2)20(36-21(31)12-11-18-9-7-6-8-10-18)13-14-28(23,5)26(34)24(32)22(16)27(29,3)4/h6-12,20,23-26,32-35H,2,13-15H2,1,3-5H3/b12-11+/t20-,23-,24+,25-,26-,28+,29+/m0/s1
InChIKey: InChIKey=LMHMWINKBZRNRU-PDBYPBKASA-N
Formula: C29H36O7
Molecular Weight: 496.59
Exact Mass: 496.2461
NMR Solvent: CDCl3
MHz: 500.0
Calibration: CDCl3 7.25 and 77.0 ppm.
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) |
|---|---|---|---|
| 2 | 4.04 | d | 6.6 |
| 3 | 3.36 | d | 6.6 |
| 5 | 5.31 | br t | 2.5 |
| 6a | 1.98 | m | |
| 6b | 1.73 | m | |
| 7a | 1.81 | m | |
| 7b | 1.43 | m | |
| 9 | 4.17 | d | 9.6 |
| 10 | 4.91 | d | 9.6 |
| 14a | 2.71 | d | 19.2 |
| 14b | 2.64 | d | 19.2 |
| 16 | 1.35 | s | |
| 17 | 1.6 | s | |
| 18 | 2.1 | s | |
| 19 | 1.16 | s | |
| 20a | 5.45 | br s | |
| 20b | 5.37 | br s | |
| 2' | 6.38 | d | 15.7 |
| 3' | 7.63 | d | 15.7 |
| Ph-o | 7.75 | br d | 7.5 |
| Ph-m | 7.44 | m | |
| Ph-p | 7.41 | m |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 77.9 |
| 2 | 71.3 |
| 3 | 46.5 |
| 4 | 144.2 |
| 5 | 78 |
| 6 | 28.7 |
| 7 | 26.1 |
| 8 | 45.1 |
| 9 | 77 |
| 10 | 73.2 |
| 11 | 157.3 |
| 12 | 136.9 |
| 13 | 200.1 |
| 14 | 44.1 |
| 15 | 42.3 |
| 16 | 34.1 |
| 17 | 19.9 |
| 18 | 13.6 |
| 19 | 17.3 |
| 20 | 117.1 |
| Cinn-1 | 166.3 |
| Cinn-2 | 117.4 |
| Cinn-3 | 145.5 |
| Ph-4 | 134.3 |
| Ph-o | 128.1 |
| Ph-m | 128.5 |
| Ph-p | 129.9 |
