13,14-Dioxo-13,14-secoabieta-7-ene-18-oic acid methyl ester

13,14-Dioxo-13,14-secoabieta-7-ene-18-oic acid methyl ester

Common Name: 13,14-Dioxo-13,14-secoabieta-7-ene-18-oic acid methyl ester

Synonyms: 13,14-Dioxo-13,14-secoabieta-7-ene-18-oic acid methyl ester

CAS Registry Number:

InChI: InChI=1S/C21H32O4/c1-14(2)17(23)9-8-16-15(13-22)7-10-18-20(16,3)11-6-12-21(18,4)19(24)25-5/h7,13-14,16,18H,6,8-12H2,1-5H3/t16-,18+,20+,21+/m0/s1

InChIKey: InChIKey=QBBNPBTUSIHGOL-RCVZYCBYSA-N

Formula: C21H32O4

Molecular Weight: 348.477178

Exact Mass: 348.23006

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Alvarez-Manzaneda, E., Chahboun, R., Bentaleb, F., Alvarez, E., Escobar, M.A., Diki, S.S.-., Cano, M.J., Messouri, I. Tetrahedron (2007) 63, 11204-12

Species:

Notes: Family : Terpenoids, Type : Diterpenoids, Group : Labdanes; 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) 42.4
2 (CH2) 20.7
3 (CH2) 37.7
4 (C) 46.9
5 (CH) 49.9
6 (CH2) 26.7
7 (CH) 152.2
8 (C) 144.2
9 (CH) 44.1
10 (C) 36.3
11 (CH2) 18.3
12 (CH2) 37
13 (C) 215.2
14 (CH) 40.6
15 (CH3) 17.4
16 (CH3) 17.6
17 (CH) 194.7
18 (C) 178.4
19 (CH3) 14.1
20 (CH3) 18.2
18a (CH3) 52