Taxumairol C

Taxumairol C

Common Name: Taxumairol C

Synonyms: 7β,9α,10β-trideacetyl-1β-hydroxybaccatin I

CAS Registry Number: 189368-20-5

InChI: InChI=1S/C26H38O11/c1-11-15(35-12(2)27)9-26(33)22(37-14(4)29)20-24(7,21(32)19(31)18(11)23(26,5)6)16(30)8-17(36-13(3)28)25(20)10-34-25/h15-17,19-22,30-33H,8-10H2,1-7H3/t15-,16-,17-,19+,20-,21-,22-,24+,25+,26+/m0/s1

InChIKey: InChIKey=KZAGLSLWTPIHTC-FAIJNDQNSA-N

Formula: C26H38O11

Molecular Weight: 526.57

Exact Mass: 526.2414

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 not reported for protons at position 6.

Proton NMR Peaks

Position PPM Peak Type J (Hz)
2 5.36 d 3.3
3 3.07 d 3.3
5 4.21 br s
6 2.05 m
6 1.83 m
7 4.21 m
9 4.41 d 10
10 4.97 d 10
13 6.08 m
14α 1.83 m
14β 2.52 m
16 1.59 s
17 1.3 s
18 2 s
19 1.39 s
20 3.49 d 5.1
20 2.31 d 5.1
OAc 2.1 s
OAc 2.06 s
OAc 2.18 s

Carbon NMR Peaks

Position PPM
1 76.2
2 71.3
3 40.3
4 58.3
5 78.2
6 33.2
7 70.1
8 45.9
9 76.9
10 71
11 139.5
12 137.2
13 72.7
14 38.5
15 43.5
16 21.8
17 15.7
18 28.8
19 13.4
20 49.8
OAc 169.9
OAc 21.4
OAc 169.1
OAc 21
OAc 170.1
OAc 21.7