Common Name: 7β,9α,10β,13α,20-Pentacetoxy-2α-benzoyloxy-4α,5α-dihydroxytax-11-ene
Synonyms: 7β,9α,10β,13α,20-Pentacetoxy-2α-benzoyloxy-tax-11-ene-4α,5α-diol
CAS Registry Number: 149155-53-3
InChI: InChI=1S/C37H48O14/c1-18-26(47-20(3)39)15-25-30(51-34(44)24-13-11-10-12-14-24)32-36(9,28(48-21(4)40)16-27(43)37(32,45)17-46-19(2)38)33(50-23(6)42)31(49-22(5)41)29(18)35(25,7)8/h10-14,25-28,30-33,43,45H,15-17H2,1-9H3/t25-,26-,27-,28-,30+,31+,32-,33-,36+,37-/m0/s1
InChIKey: InChIKey=BAKXVMNRIFHAIK-YIFMMSFHSA-N
Formula: C37H48O14
Molecular Weight: 716.77
Exact Mass: 716.3044
NMR Solvent: CDCl3
MHz: 400.0
Calibration: TMS
NMR references: Liang, J., and Kingston, D.G.I. (1993). Two New Taxane Diterpenoids from Taxus mairei. J. Nat. Prod. 56, 594–599.
Species: Taxus
Notes: Relative stereochemistry of protons as position 6 not determined.
Position | PPM | Peak Type | J (Hz) |
---|---|---|---|
1 | 1.87 | m | |
2 | 5.89 | m | |
3 | 3.31 | d | 4.9 |
5 | 3.7 | br s | |
6 | 1.8 | m | |
6 | 1.95 | m | |
7 | 5.68 | dd | 11.8, 4.8 |
9 | 5.87 | d | 10.9 |
10 | 6.23 | d | 11 |
13 | 5.68 | m | |
14α | 2.55 | dd | 15.5, 4.4 |
14β | 2.65 | ddd | 15.5, 7.8, 3.9 |
16 | 1.75 | s | |
17 | 1.01 | s | |
18 | 2.26 | br s | |
19 | 1.03 | s | |
20 | 4.02 | d | 11.9 |
20 | 4.23 | d | 11.9 |
OAc | 1.78 | s | |
OAc | 2.04 | s | |
OAc | 1.98 | s | |
OAc | 2.15 | s | |
OAc | 2.05 | s | |
OCOC6H5 o | 7.99 | d | 7 |
OCOC6H5 m | 7.47 | m | |
OCOC6H5 p | 7.6 | m |
Position | PPM |
---|---|
1 | 48.04 |
2 | 72.39 |
3 | 43.31 |
4 | 75.8 |
5 | 70.7 |
6 | 31.46 |
7 | 68.39 |
8 | 46.2 |
9 | 75.48 |
10 | 72.13 |
11 | 134.47 |
12 | 139.2 |
13 | 69.99 |
14 | 27.52 |
15 | 37.72 |
16 | 25.91 |
17 | 32.5 |
18 | 15.94 |
19 | 14.52 |
20 | 65.43 |
OAc | 20.45 |
OAc | 169.18 |
OAc | 20.92 |
OAc | 169.51 |
OAc | 21.11 |
OAc | 169.99 |
OAc | 21.27 |
OAc | 170.08 |
OAc | 21.56 |
OAc | 170.23 |
OCOC6H5 | 165.13 |
OCOC6H5 i | 129.8 |
OCOC6H5 o | 129.9 |
OCOC6H5 m | 128.74 |
OCOC6H5 p | 133.64 |