7,13-dideacetyl-9,10-debenzoyltaxchinin C

7,13-dideacetyl-9,10-debenzoyltaxchinin C

Common Name: 7,13-dideacetyl-9,10-debenzoyltaxchinin C

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C29H38O10/c1-14-17(31)12-28(26(3,4)36)20(14)21(33)23(34)27(5)18(32)11-19-29(13-37-19,39-15(2)30)22(27)24(28)38-25(35)16-9-7-6-8-10-16/h6-10,17-19,21-24,31-34,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,23-,24?,27+,28-,29?/m0/s1

InChIKey: ULZWCGMUIFQZOD-CFOUUZMXSA-N

Formula: C29H38O10

Molecular Weight: 546.24624

Exact Mass: 546.2426

NMR Solvent: CDCl13

MHz:

Calibration: TMS

NMR references: Chen, R., Kingston, D.G.I., Isolation and structure elucidation of new taxoids from Taxus brevifolia. Journal of Natural Products Vol. 57, No. 7, pp. 1017-1021. 1994.

Species: The starting material for the work was a “pre-taxol” fraction from a previous large-scale isolation of taxol from T. brevifolia done by the authors.

Notes: MHz unknown

Proton NMR Peaks

Position PPM Peak Type J (Hz)
2 6.04 d 7.4
3 3 d 7.4
5 4.89 br d 8.5
6α 1.8 m
6β 2.55 ddd 16, 8.2, 1.5
7 4.2 br t 8.2
9 4.3 d 10.4
10 4.55 d 10.4
13 4.58 br t
14α 1.75 dd 15, 7.4
14β 2.25 dd 15, 7.4
16 1.08 s
17 1.05 s
18 1.93 s
19 1.84 s
20α 4.43 d 7.9
20β 4.08 d 7.9
OCOCH3 2.2 s
Ar o 7.99 d 7.2
Ar m 7.46 m
Ar p 7.6 m

Carbon NMR Peaks

Position PPM
1 67.7
2 68.8
3 44.5
4 80.4
5 85.1
6 37.2
7 72.4
8 42.6
9 80.7
10 68.7
11 137.2
12 146.8
13 77.6
14 39.4
15 76.4
16 24.7
17 27.7
18 11.4
19 12.2
20 74.7