Spektraris NMR
4α,7β-diacetoxy-2α,9α-dibenzoyloxy-5β,20-epoxy-11(15→1)abeotaxene-10β,13α,15-triol
Common Name: 4α,7β-diacetoxy-2α,9α-dibenzoyloxy-5β,20-epoxy-11(15→1)abeotaxene-10β,13α,15-triol
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C38H44O12/c1-20-25(41)18-37(35(4,5)45)28(20)29(42)31(48-33(43)23-13-9-7-10-14-23)36(6)26(47-21(2)39)17-27-38(19-46-27,50-22(3)40)30(36)32(37)49-34(44)24-15-11-8-12-16-24/h7-16,25-27,29-32,41-42,45H,17-19H2,1-6H3/t25-,26?,27+,29+,30-,31?,32?,36+,37-,38?/m0/s1
InChIKey: DBJLWWSPTOJTSZ-AMWXJYECSA-N
Formula: C38H44O12
Molecular Weight: 692.758
Exact Mass: 692.2833
NMR Solvent: CDCl3
MHz: Unknown
Calibration: TMS
NMR references: Guo, Y.
Vanhaelen-Fastre, R.
Diallo, B.
Vanhaelen, M.
Jaziri, M.
Homes, J.
Ottinger, R. J. Nat. Prod. 1995, 58, 1015.
Species: Taxus baccata L. cv. stricta stem bark from Jardín Experimental Jean Massart of the Université Libre de Bruxelles, Brussels, Belgium
Notes: NMR MHz Unknown
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 2 | 6.23 | d | 7.5 |
| 3 | 3.28 | d | 7.5 |
| 5 | 4.93 | d | 7.6 |
| 6α | 2.64 | m | |
| 6β | 2 | m | |
| 7 | 5.7 | t | 7.9 |
| 9 | 5.8 | d | 8.6 |
| 10 | 4.73 | t | 8.6 |
| 13 | 4.57 | t | 6.9 |
| 14α | 2.3 | m | |
| 14β | 1.77 | dd | 14.9, 6.9 |
| 16 | 1.18 | s | |
| 17 | 1.04 | s | |
| 18 | 2.02 | br s | |
| 19 | 1.45 | s | |
| 20α | 4.52 | d | 7.8 |
| 20β | 4.17 | d | 7.8 |
| o-Bz | 8.11 | d | 7.1 |
| o-Bz | 8.04 | d | 7.1 |
| m-Bz | 7.47 | m | |
| p-Bz | 7.63 | m | |
| p-Bz | 7.56 | m | |
| 4-COMe | 2.23 | s | |
| 7-COMe | 1.84 | s |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 66.9 |
| 2 | 68.7 |
| 3 | 44.2 |
| 4 | 79.2 |
| 5 | 85 |
| 6 | 34.8 |
| 7 | 70.4 |
| 8 | 43.1 |
| 9 | 79.4 |
| 10 | 66.7 |
| 11 | 138.3 |
| 12 | 145.5 |
| 13 | 77.8 |
| 14 | 39.7 |
| 15 | 76.2 |
| 16 | 25.9 |
| 17 | 27.7 |
| 18 | 11.3 |
| 19 | 20.5 |
| 20 | 74.8 |
| 2-CO, 9-CO | 165.3 |
| i-Bz | 133.1 |
| o-Bz | 129.7 |
| m-Bz | 128.6 |
| p-Bz | 133 |
| 133.6 | |
| 4-COMe | 171.7 |
| 22.4 | |
| 7-COMe | 171.7 |
| 13.1 |
