(13S)-7β-Acetoxy-6α-tigloyloxy-4α,18-epoxyneoclerodane 2α,15,16,19-tetraol

(13S)-7β-Acetoxy-6α-tigloyloxy-4α,18-epoxyneoclerodane 2α,15,16,19-tetraol

Common Name: (13S)-7β-Acetoxy-6α-tigloyloxy-4α,18-epoxyneoclerodane 2α,15,16,19-tetraol

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C27H44O9/c1-6-16(2)24(33)36-23-22(35-18(4)31)17(3)25(5,9-7-19(13-29)8-10-28)21-11-20(32)12-26(15-34-26)27(21,23)14-30/h6,17,19-23,28-30,32H,7-15H2,1-5H3/b16-6+/t17-,19?,20-,21-,22-,23+,25+,26+,27+/m1/s1

InChIKey: InChIKey=JBIBKHKMWKWVFN-FRTNUKAISA-N

Formula: C27H44O9

Molecular Weight: 512.633907

Exact Mass: 512.298533

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) 34.6
2 (CH) 68.6
3 (CH2) 41.4
4 (C) 63
5 (C) 46
6 (CH) 73.7
7 (CH) 75.8
8 (CH) 39.8
9 (C) 39.7
10 (CH) 43.1
11 (CH2) 34.9
12 (CH2) 23.7
13 (CH) 38.8
14 (CH2) 30.7
15 (CH2) 60.5
16 (CH2) 65.6
17 (CH3) 10.5
18 (CH2) 47.8
19 (CH2) 62.6
20 (CH3) 18.7
6a (C) 166.2
6b (C) 128.2
6c (CH) 138.1
6d (CH3) 14.1
6ba (CH3) 12.1
7a (C) 170.5
7b (CH3) 20.6