Spektraris NMR
10β-acetoxy-5α-cinnamoyloxy-2α,9α-dihydroxy-3,11-cyclotax-4(20)-en-13-one
Common Name: 10β-acetoxy-5α-cinnamoyloxy-2α,9α-dihydroxy-3,11-cyclotax-4(20)-en-13-one
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H40O7/c1-17-22(33)16-21-27(35)25-18(2)23(38-24(34)13-12-20-10-8-7-9-11-20)14-15-31(25,6)29(36)28(37-19(3)32)26(17)30(21,4)5/h7-13,17,21,23,25-29,35-36H,2,14-16H2,1,3-6H3/b13-12+/t17-,21+,23+,25?,26?,27-,28?,29+,31-/m1/s1
InChIKey: RSVNBMPSYGWLFZ-ICKDJQANSA-N
Formula: C31H38O7
Molecular Weight: 561.2255
Exact Mass: 561.2255
NMR Solvent: CDCl3
MHz: 500 MHz (1H) 125 MHz (13C)
Calibration: TMS
NMR references: Shi, Q. W.
Sauriol, F.
Mamer, O.
Zamir, L. O. Bioorg. Med. Chem. 2003, 11, 293.
Species: Air-dried needles of Taxus canadesis
Notes: nmr data may be incomplete
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 1 | 1.99 | dd | 7.5, 5.2 |
| 2 | 5.07 | d | 5 |
| 5 | 5.6 | t | 9 |
| 6a | 2.2 | om | |
| 6b | 1.7 | om | |
| 7a | 1.92 | om | |
| 7b | 1.32 | om | |
| 9 | 4.37 | d | 9.5 |
| 10 | 5.32 | d | 9.5 |
| 12 | 3.53 | q | 7.4 |
| 14a | 2.8 | d | 20.8 |
| 14b | 2.5 | dd | 20.8, 7.7 |
| 16 | 1.21 | s | |
| 17 | 1.46 | s | |
| 18 | 1.3 | od | |
| 19 | 1.41 | s | |
| 20a | 5.81 | s | |
| 20b | 5.65 | s | |
| OAc | 2.15 | s | |
| 2' | 6.39 | d | 16 |
| 3' | 7.66 | d | 16 |
| o-Ph' | 7.55 | m | |
| m-Ph' | 7.38 | m | |
| p-Ph' | 7.38 | p |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 50.7 |
| 2 | 75.6 |
| 3 | 66.7 |
| 4 | 143.5 |
| 5 | 75.8 |
| 6 | 25.8 |
| 7 | 29.4 |
| 8 | 45.2 |
| 9 | 82.4 |
| 10 | 84.2 |
| 11 | 58.4 |
| 12 | 51.7 |
| 13 | 215.3 |
| 14 | 38.1 |
| 15 | 42.7 |
| 16 | 26.6 |
| 17 | 29.3 |
| 18 | 15.7 |
| 19 | 25.2 |
| 20 | 126.5 |
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The Spektraris NMR database is developed and hosted by the Lange laboratory at WSU. CAS Registry Number is a Registered Trademark of the American Chemical Society.