(16a)-4,16,17-Trihydroxy-3,4-secophyllocladan-3-oic Acid

(16a)-4,16,17-Trihydroxy-3,4-secophyllocladan-3-oic Acid

Common Name: (16a)-4,16,17-Trihydroxy-3,4-secophyllocladan-3-oic Acid

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C20H34O5/c1-17(2,24)14-6-9-19-10-13(20(25,11-19)12-21)4-5-15(19)18(14,3)8-7-16(22)23/h13-15,21,24-25H,4-12H2,1-3H3,(H,22,23)/t13-,14+,15-,18+,19+,20+/m1/s1

InChIKey: InChIKey=DDJDLXLOVVZKAD-NBUFYSGYSA-N

Formula: C20H34O5

Molecular Weight: 354.481728

Exact Mass: 354.240624

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Shao, Y., Hu, L.H., Sim, K.Y., Goh, S.H. Helv Chim Acta (2006) 89, 64-72

Species:

Notes: Family : Terpenoids, Type : Diterpenoids, Group : Phyllocladanes; 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) 34.34
2 (CH2) 29.12
3 (C) 175.93
4 (C) 75.51
5 (CH) 52.69
6 (CH2) 25.06
7 (CH2) 41.76
8 (C) 44.45
9 (CH) 49.15
10 (C) 42.27
11 (CH2) 19.95
12 (CH2) 27.66
13 (CH) 44.62
14 (CH2) 48.99
15 (CH2) 45.15
16 (C) 84.34
17 (CH2) 65.86
18 (CH3) 28.22
19 (CH3) 34.1
20 (CH3) 19.8