Spektraris NMR
7β,10β,13α-triacetoxy-5α-cinnamoyloxy-2α-hydroxy-2(3→20)abeotaxa-4(20),11-dien-9-one
Common Name: 7β,10β,13α-triacetoxy-5α-cinnamoyloxy-2α-hydroxy-2(3→20)abeotaxa-4(20),11-dien-9-one
Synonyms: 5α-cinnamoyloxy-7β,10β,13α-triacetoxy-2(3→20)abeotaxa-2α-ol-4(20),11-dien-9-one
CAS Registry Number:
InChI: InChI=1S/C35H42O10/c1-19-27(42-20(2)36)16-25-26(39)15-24-18-35(7,33(41)32(44-22(4)38)31(19)34(25,5)6)29(43-21(3)37)17-28(24)45-30(40)14-13-23-11-9-8-10-12-23/h8-15,25-29,32,39H,16-18H2,1-7H3/b14-13+,24-15+/t25-,26-,27?,28-,29?,32?,35-/m0/s1
InChIKey: RCVDERYCNOTRPF-OOFNLFFLSA-N
Formula: C35H42O10
Molecular Weight: 622.711
Exact Mass: 622.2778
NMR Solvent: CDCl3
MHz: 300 (1H); 125 (13C)
Calibration: TMS
NMR references: Shi, Q. W.
Oritani, T.
Sugiyama, T.
Murakami, R.
Wei, H. Six New Taxane Diterpenoids from the Seeds of Taxus chinensis var. mairei and taxus yunnanensis. J. Nat. Prod. 1999, 62, 1114.
Species: Taxus chinensis var. mairei seeds collected in Jinggangshan, China in October 1995
Notes: structure data identified in taxus
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 1 | 1.7 | dd | 8.2, 2.2 |
| 2 | 4.64 | br d | 9.6 |
| 3α | 2.67 | d | 15.4 |
| 3β | 1.92 | d | 15.4 |
| 5 | 5.73 | br d | 6.3 |
| 6α | 2.01 | m | |
| 6β | 2.24 | m | |
| 7 | 5.38 | dd | 11.8, 4.1 |
| 10 | 6.35 | br s | |
| 13 | 5.4 | br d | 10.3 |
| 14α | 1.93 | m | |
| 14β | 2.68 | m | |
| 16 | 1.3 | s | |
| 17 | 1.21 | s | |
| 18 | 2.03 | d | 1.2 |
| 19 | 1.13 | s | |
| 20 | 5.46 | br d | 9.6 |
| 7-OAC | 1.89 | s | |
| 10-OAc | 2.08 | s | |
| 13-OAc | 2.15 | s | |
| 2' | 6.55 | d | 16.2 |
| 3' | 7.85 | d | 16.2 |
| 5' | 7.52 | m | |
| 6' | 7.4 | m | |
| 7' | 7.4 | m |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 | 49.9 |
| 2 | 68.8 |
| 3 | 36.2 |
| 4 | 131.9 |
| 5 | 70.8 |
| 6 | 33.1 |
| 7 | 70.1 |
| 8 | 53.9 |
| 9 | 206.7 |
| 10 | 78.7 |
| 11 | 129.5 |
| 12 | 139.5 |
| 13 | 71.2 |
| 14 | 27.1 |
| 15 | 38.4 |
| 16 | 21.2 |
| 17 | 25.9 |
| 18 | 17.9 |
| 19 | 33.3 |
| 20 | 128.8 |
