1b,2a,9a,10b-tetrahydroxy-5a-cinnamoyoxytaxa-4(20),11-dien-13-one

1b,2a,9a,10b-tetrahydroxy-5a-cinnamoyoxytaxa-4(20),11-dien-13-one

Common Name: 1b,2a,9a,10b-tetrahydroxy-5a-cinnamoyoxytaxa-4(20),11-dien-13-one

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C29H36O7/c1-16-19(30)15-29(35)25(33)23-17(2)20(36-21(31)12-11-18-9-7-6-8-10-18)13-14-28(23,5)26(34)24(32)22(16)27(29,3)4/h6-12,20,23-26,32-35H,2,13-15H2,1,3-5H3/b12-11+/t20-,23-,24+,25-,26-,28+,29+/m0/s1

InChIKey: LMHMWINKBZRNRU-PDBYPBKASA-N

Formula: C29H36O7

Molecular Weight: 535.2098

Exact Mass: 535.2098

NMR Solvent: CDCl3

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

Calibration: TMS

NMR references: Shi, Q. W.

Lederman, Z.

Sauriol, F.

McCollum, R. S.

Zamir, L. O. J. Nat. Prod. 2004, 67, 168.

Species: needles of T. baccata, Jerusalem Botanical Garden, Israel

Notes:

Proton NMR Peaks

Position PPM Peak Type J (Hz)
2 4.04 d 6.6
3 3.36 dq 6.6
5 5.31 br t 2.5
6a 1.98 m
6b 1.73 m
7a 1.81 m
7b 1.43 m
9 4.17 d 9.6
10 4.91 d 9.6
14a 2.71 d 19.2
14b 2.64 d 19.2
16 1.35 s
17 1.6 s
18 2.1 s
19 1.16 s
20a 5.45 br s
20b 5.37 br s
2' 6.38 d 15.7
3' 7.63 d 15.7
Ph-o 7.75 br d 7.5
Ph-m 7.44 m
Ph-p 7.41 m

Carbon NMR Peaks

Position PPM
1 77.9
2 71.3
3 46.5
4 144.2
5 78
6 28.7
7 26.1
8 45.1
9 77
10 73.2
11 157.3
12 136.9
13 200.1
14 44.1
15 42.3
16 34.1
17 19.9
18 13.6
19 17.3
20 117.1
Cinn-1 166.3
2' 117.4
3' 145.5
Ph-4 134.3
o 128.1
m 128.5
p 129.9