Taxumairol E

Taxumairol E

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.

Proton NMR Peaks

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

Carbon NMR Peaks

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