(13S)-6α-Acetoxy-4α,18-epoxy-7-oxoneoclerodane-16,15;19,2α-diolide

(13S)-6α-Acetoxy-4α,18-epoxy-7-oxoneoclerodane-16,15;19,2α-diolide

Common Name: (13S)-6α-Acetoxy-4α,18-epoxy-7-oxoneoclerodane-16,15;19,2α-diolide

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C22H28O8/c1-11-16(24)17(29-12(2)23)22-15(8-14(30-19(22)26)9-21(22)10-28-21)20(11,3)6-4-13-5-7-27-18(13)25/h11,13-15,17H,4-10H2,1-3H3/t11-,13-,14+,15-,17+,20+,21+,22+/m1/s1

InChIKey: InChIKey=JBKJIBSAVHHPSZ-GCRGNGMISA-N

Formula: C22H28O8

Molecular Weight: 420.45377

Exact Mass: 420.178418

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Rodriguez, B., de la Torre, M.C., Simmonds, M.S., Blaney, W.M. J Nat Prod (1999) 62, 594-600

Species:

Notes: Family : Terpenoids, Type : Diterpenoids, Group : Clerodanes; 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) 27.4
2 (CH) 71.1
3 (CH2) 35.8
4 (C) 61.1
5 (C) 51
6 (CH) 72.5
7 (C) 201.8
8 (CH) 48.2
9 (C) 44
10 (CH) 41.3
11 (CH2) 33.7
12 (CH2) 22.4
13 (CH) 38.9
14 (CH2) 26.7
15 (CH2) 66.4
16 (C) 178.8
17 (CH3) 7.6
18 (CH2) 49.8
19 (C) 170.5
20 (CH3) 15.9
6a (C) 169.5
6b (CH3) 20.6