Taxagifin III

Taxagifin III

Common Name: Taxagifin III

Synonyms:

CAS Registry Number: 135962-70-8

InChI: InChI=1S/C24H34O11/c1-10(25)34-14-7-15-23(9-32-15,35-11(2)26)17-16(28)12-6-13(27)22(5)24(31,20(12,3)8-33-22)19(30)18(29)21(14,17)4/h12-17,19,27-28,30-31H,6-9H2,1-5H3/t12-,13-,14-,15+,16+,17-,19-,20-,21+,22?,23-,24-/m0/s1

InChIKey: InChIKey=RFSLPOAJKCLJFP-XQLVQIOYSA-N

Formula: C24H34O11

Molecular Weight: 498.52

Exact Mass: 498.2101

NMR Solvent: CDCl3

MHz: 400.0

Calibration: TMS

NMR references: Zongping, Z., and Zhongjian, J. (1991). Taxanes from Taxus chinensis. Phytochemistry 30, 2345–2348.

Species: Taxus

Notes: Carbon NMR spectra was measured in CDCl3: pyridine-d5 (1:1).

Proton NMR Peaks

Position PPM Peak Type J (Hz)
1β 2.32 d 9
2β 4.37 d 10.5
3α 2.95 d 10.5
5 4.44 t 3
6α 1.84 m
7α 6.05 dd 10.8, 5.3
10α 5.08 s
13β 4.82 t 8
14α 2.67 m
16 3.69 d 7
16' 4.19 d 7
17 1.65 s
18 1.64 s
19 1.41 s
20 4.86 d 11
20' 5.14 d 11
OAc 1.86 s
OAc 1.88 s

Carbon NMR Peaks

Position PPM
1 51.8
2 73.4
3 40
4 88.1
5 74.7
6 35.9
7 73.6
8 49.8
9 208.2
10 75.5
11 99.4
12 79.8
13 79
14 33.7
15 47.5
16 109.1
17 16.6
18 12.3
19 15.8
20 80.7
OAc 21.2
OAc 21.2
OAc 169.6
OAc 169.7