5α-O-(β-D-glucopyranosyl)-10β-benzoyltaxacustone

5α-O-(β-D-glucopyranosyl)-10β-benzoyltaxacustone

Common Name: 5α-O-(β-D-glucopyranosyl)-10β-benzoyltaxacustone

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C37H48O14/c1-17-22(41)15-37(35(5,6)46)25(17)30(51-33(45)21-11-9-8-10-12-21)32(48-20(4)40)36(7)14-13-23(18(2)26(36)31(37)47-19(3)39)49-34-29(44)28(43)27(42)24(16-38)50-34/h8-12,23-24,26-32,34,38,42-44,46H,2,13-16H2,1,3-7H3/t23-,24?,26-,27-,28+,29-,30?,31?,32?,34-,36-,37+/m1/s1

InChIKey: DTSJBDQYCSEKEO-XXYDPROISA-N

Formula: C37H48O14

Molecular Weight: 716.77

Exact Mass: 716.0103

NMR Solvent: CDCl3

MHz: 500 (1H); 125 (13C)

Calibration:

NMR references: Tong, X. J.

Fang, W. S.

Zhou, J. Y.

He, C. H.

Chen, W. M.

 Fang, Q. C. J. Nat. Prod. 1995, 58, 233.

Species: Taxus cuspidata needles and stems

Notes:

Proton NMR Peaks

Position PPM Peak Type J (Hz)
2β 6.14 d
3α 2.98 d
5β 4.34 br s
6α 1.77 m
6β 1.93 m
7α 1.65 m
7β 1.82 m
9β 6.09 d
10α 6.58 d
14α 2.48 d
14β 2.76 d
16 1.22
17 1.23
18 1.88
19 1.02
20α 4.66 s
20β 5.21 s
OAc 1.78 s
OAc 2.06 s
Ph-p 7.56 t
Ph-o 7.88 d
Ph-m 7.43 t
1' 4.15 d
2' 3.33 br t
3' 3.45 br t
4' 3.62 br t
5' 3.24 m
6' 3.88 br s

Carbon NMR Peaks

Position PPM
1 65.02
2 68.09
3 44.69
4 142.33
5 78.82
6 28.89
7 27.1
8 42.41
9 76.03
10 68.62
11 161.32
12 147.33
13 209.67
14 44.49
15 76.01
16 27.9
17 26.92
18 8.98
19 17.48
20 115.6