Abieta-8,11,13-triene

Abieta-8,11,13-triene

Common Name: Abieta-8,11,13-triene

Synonyms: Dehydroabietadiene; 7-isopropyl-1,1,4a-trimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene; Phenanthrene, 1,2,3,4,4a,9,10,10a-octahydro-1,1,4a-trimethyl-7-(1-methylethyl)-; Abieta-8(14),9(11),12-triene;

CAS Registry Number:

InChI: InChI=1S/C20H30/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,9,13-14,18H,6,8,10-12H2,1-5H3/t18-,20+/m0/s1

InChIKey: InChIKey=QUUCYKKMFLJLFS-AZUAARDMSA-N

Formula: C20H30

Molecular Weight: 270.4522

Exact Mass: 270.234751

NMR Solvent: CDCl3

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

Calibration:

NMR references:

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: 1H-NMR signal assignments based on various 2D-NMR experiments

Proton NMR Peaks

Position PPM Peak Type J (Hz)
27 0.53 s
22a 0.97 m
28 1.1 s
29 1.17 s
26 1.24 s
21a 1.37 m
25 1.45 s
16a 1.48 m
15a 1.53 m
18 1.58 m
15b 1.64 m
12a 1.67 m
19a 1.69 m
12b 1.78 m
11a 1.82 m
16b 1.86 m
22b 2.05 ddd 10, 10, 4
11b 2.17 m
23 2.2 s
21b 2.21 m
19b 2.43 d 15.8
OCH3 3.55 s
7 6.34 d 7.2
1 6.52 s
6 7.01 d 7.1

Carbon NMR Peaks

Position PPM
1 120
2 179
3 146
4 118
5 127
6 134
7 119
8 170
9 43
10 165
11 34
12 30
13 40
14 45
15 29
16 37
17 31
18 45
19 31
20 45
21 31
22 41
23 11
25 39
26 22
27 19
28 32
29 33
30 179
OCH3 52