Spektraris NMR
4α,7β,9α,10β,15-pentaacetoxy-2α,20β-epoxy-11(15→1)abeotax-11-ene-5α,13α-diol
Common Name: 4α,7β,9α,10β,15-pentaacetoxy-2α,20β-epoxy-11(15→1)abeotax-11-ene-5α,13α-diol
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H42O13/c1-13-19(36)11-29(27(7,8)42-17(5)34)22(13)23(40-15(3)32)25(41-16(4)33)28(9)21(39-14(2)31)10-20(37)30(43-18(6)35)12-38-26(29)24(28)30/h19-21,23-26,36-37H,10-12H2,1-9H3/t19-,20-,21?,23?,24-,25?,26-,28+,29-,30?/m0/s1
InChIKey: WGPGNCGTNXJIRV-ZFBMRHFGSA-N
Formula: C30H42O13
Molecular Weight: 610.648
Exact Mass: 610.2625
NMR Solvent: CDCl3
MHz: 500 MHz (H), 125 MHz (C)
Calibration: residual solvent signals
NMR references: Zhang, M. L.
Zhang, J.
Dong, M.
Feng, S. H.
Huo, C. H.
Sauriol, F.
Shi, Q. W.
Gu, Y. C.
Kiyota, H.
Cong, B. Z. Naturforsch. 2009, 64C, 43.
Species: Needles of T. canadensis collected in September, 1997 from St.-Jean, Quebec, Canada
Notes: structure data identified in taxus
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 2 | 4.82 | d | 7.9 |
| 3 | 2.412 | dd | 7.9, 1.5 |
| 5 | 4.27 | br.ddd | 11, 7.6, 1.4 |
| 6α | 2.01 | m | 30.1 |
| 6β | 1.82 | m | |
| 7 | 4.89 | dd | 12.8, 4.8 |
| 9 | 4.83 | d | 3.6 |
| 10 | 5.97 | d | 3.6 |
| 13 | 4.68 | br.t | 7.2 |
| 14α | 1.92 | dd | 14, 5.9 |
| 14β | 2.49 | dd | 14.4, 6.7 |
| 16 | 1.47 | s | |
| 17 | 1.65 | s | |
| 18 | 1.82 | s | |
| 19 | 1.39 | s | |
| 20α | 4.37 | d | 11.5 |
| 20β | 3.65 | d | 11.5 |
| OAc | 2.14 | s | |
| 2.05 | s | ||
| 1.99 | s | ||
| 1.99 | s | ||
| 2 | s |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 64.1 |
| 2 | 79.5 |
| 3 | 50.1 |
| 4 | 94 |
| 5 | 71.5 |
| 6 | 30.1 |
| 7 | 69.6 |
| 8 | 42.7 |
| 9 | 73.7 |
| 10 | 69.8 |
| 11 | 132.1 |
| 12 | 149.2 |
| 13 | 78.2 |
| 14 | 38.3 |
| 15 | 87.1 |
| 16 | 24.3 |
| 17 | 23.5 |
| 18 | 12.6 |
| 19 | 14.5 |
| 20 | 72.4 |
| OAc | 22.1 |
| 20.7 | |
| 20.9 | |
| 23.3 | |
| 21.1 |
