Abieta-8,11,13,-trien-3-one

Abieta-8,11,13,-trien-3-one

Common Name: Abieta-8,11,13,-trien-3-one

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C20H28O/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(3,4)18(21)10-11-20(16,17)5/h6,8,12-13,17H,7,9-11H2,1-5H3/t17-,20+/m0/s1

InChIKey: InChIKey=ANVLVIISBTWDRN-FXAWDEMLSA-N

Formula: C20H28O1

Molecular Weight: 284.43572

Exact Mass: 284.214016

NMR Solvent: CDCl3

MHz: 400 (1H), 50 (13C)

Calibration: TMS

NMR references: 1H - Kutney J.P. and Han K. (1996) Studies with plant-cell cultures of the Chinese herbal plant, Tripterygium wilfordii. Recl. Trav. Chim. Pays-Bas 115, 77-93.

Species: Tripterygium regelii (stem bark) - Lee B.W., Seo W.D., Gal S.W., Yang M.S., and Park K.H. (2004) Quinone methide triterpenes from Tripterygium regelii. Agric. Chem. Biotechnol. 47, 77-80;

Notes: Carbon atoms in 13C spectrum not assigned.

Proton NMR Peaks

Position PPM Peak Type J (Hz)
1a 1.94 m
1b 2.46 ddd 13.3, 7.5, 4.2
2a 2.55 ddd 15.7, 7.6, 4.2
2b 2.67 ddd 15.7, 10, 7.5
5 1.9 ddd 11.3, 3.3
6a 1.79 m
6b 1.79 m
7a 2.88 m
7b 2.88 m
11 7.15 d 8.2
12 7 d 8.2
14 6.9 s
15 2.81 sept 6.9
16 1.21 d 6.9
17 1.21 d 6.9
18 1.14 s
19 1.12 s
20 1.27 s

Carbon NMR Peaks

Position PPM
20.3
21.1
23.9
23.9
24.7
26.8
28.7
30.9
30.9
33.5
34.7
37.5
50.7
124.3
125.3
126.8
128.8
130.9
134.8
217.4