Methyl 12-oxoabietate (methyl [1a-(1a,4ab,4ba,10aa)]-1,2,3,4,4a,4b,5,6,10,10a-decahydao-6-oxo-1,4a-d

Methyl 12-oxoabietate (methyl [1a-(1a,4ab,4ba,10aa)]-1,2,3,4,4a,4b,5,6,10,10a-decahydao-6-oxo-1,4a-d

Common Name: Methyl 12-oxoabietate (methyl [1a-(1a,4ab,4ba,10aa)]-1,2,3,4,4a,4b,5,6,10,10a-decahydao-6-oxo-1,4a-d

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C21H30O3/c1-13(2)15-11-14-7-8-18-20(3,16(14)12-17(15)22)9-6-10-21(18,4)19(23)24-5/h7,11,13,16,18H,6,8-10,12H2,1-5H3/t16?,18-,20-,21-/m1/s1

InChIKey: InChIKey=JFKPEMNHSCWNKT-ALNJEAPDSA-N

Formula: C21H30O3

Molecular Weight: 330.461891

Exact Mass: 330.219495

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Prinz, S., Mullner, U., Heilmann, J., Winkelmann, K., Sticher, O., Haslinger, E., Hufner, A. J Nat Prod (2002) 65, 1530-4

Species:

Notes: Family : Terpenoids, Type : Diterpenoids, Group : Abietanes; 13 C Spectrum from Naproc 13: José Luis López-Pérez, Roberto Therón, Esther del Olmo, David Díaz: NAPROC-13: a database for the dereplication of natural product mixtures in bioassay-guided protocols. Bioinformatics 23(23):3256-3257 (2007)

Carbon NMR Peaks

Position PPM
1 (CH2) 37.6
2 (CH2) 17.7
3 (CH2) 37
4 (C) 46
5 (CH) 43.5
6 (CH2) 26.2
7 (CH) 131.8
8 (C) 133.8
9 (CH) 48.5
10 (C) 34.6
11 (CH2) 37.4
12 (C) 199.5
13 (C) 142
14 (CH) 140.9
15 (CH) 26
16 (CH3) 21.5
17 (CH3) 22
18 (C) 178.5
19 (CH3) 16.8
20 (CH3) 14.4
18a (CH3) 51.9