Common Name: Taxumairol E
Synonyms: (+)-Taxumairol E
CAS Registry Number: 189368-22-7
InChI: InChI=1S/C30H44O12/c1-13-21(38-14(2)32)10-20-26(37)25-19(12-31)22(39-15(3)33)11-23(40-16(4)34)30(25,9)28(42-18(6)36)27(41-17(5)35)24(13)29(20,7)8/h19-23,25-28,31,37H,10-12H2,1-9H3/t19-,20+,21+,22+,23+,25+,26-,27-,28+,30-/m1/s1
InChIKey: InChIKey=KCLYBVWLTHAZOC-BHGIAHESSA-N
Formula: C30H44O12
Molecular Weight: 596.66
Exact Mass: 596.2833
NMR Solvent: CDCl3
MHz: 300.0
Calibration: TMS
NMR references: Ya-Ching Shen, and Ching-Yeu Chen (1997). Taxanes from the roots of Taxus mairei. Phytochemistry 44, 1527–1533.
Species: Taxus
Notes: Relative stereochemistry of protons at position 6 not reported.
Position | PPM | Peak Type | J (Hz) |
---|---|---|---|
1 | 2 | m | |
2 | 4.28 | d | 3.9 |
3 | 2.58 | m | |
4 | 2 | m | |
5 | 5.05 | m | |
6 | 2 | m | |
6 | 1.7 | m | |
7 | 5.37 | dd | 10.8, 6 |
9 | 5.77 | d | 11 |
10 | 6.16 | d | 11 |
13 | 5.94 | dd | 8.4, 7.8 |
14α | 1.6 | m | |
14β | 2.59 | m | |
16 | 1.68 | s | |
17 | 1.16 | s | |
18 | 2.2 | s | |
19 | 0.93 | s | |
20 | 3.99 | dd | 10.5, 2.1 |
20 | 3.3 | m | |
OAc | 2.11 | s | |
OAc | 2.04 | s | |
OAc | 2.02 | s | |
OAc | 1.96 | s | |
OAc | 2.21 | s |
Position | PPM |
---|---|
1 | 51.7 |
2 | 71.3 |
3 | 40.7 |
4 | 46.8 |
5 | 70 |
6 | 30 |
7 | 69.1 |
8 | 45.7 |
9 | 75.8 |
10 | 71.7 |
11 | 133.3 |
12 | 137.6 |
13 | 70.6 |
14 | 27.6 |
15 | 37.8 |
16 | 27.3 |
17 | 31.8 |
18 | 14.9 |
19 | 14.2 |
20 | 65 |
OAc | 169.7 |
OAc | 21.4 |
OAc | 169.1 |
OAc | 20.9 |
OAc | 170 |
OAc | 20.8 |
OAc | 170.4 |
OAc | 21.5 |
OAc | 170.4 |
OAc | 21.7 |