[(1S,4S,5S,6R,9S,10R,11R,12R)-7-(Acetoxymethyl)-5,6-dihydroxy-3,11,14-trimethyl-4-{[(2Z)-2-methyl-2-butenoyl]oxy}-15-oxotetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-11-yl]methyl benzoate

[(1S,4S,5S,6R,9S,10R,11R,12R)-7-(Acetoxymethyl)-5,6-dihydroxy-3,11,14-trimethyl-4-{[(2Z)-2-methyl-2-butenoyl]oxy}-15-oxotetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-11-yl]methyl benzoate

Common Name: [(1S,4S,5S,6R,9S,10R,11R,12R)-7-(Acetoxymethyl)-5,6-dihydroxy-3,11,14-trimethyl-4-{[(2Z)-2-methyl-2-butenoyl]oxy}-15-oxotetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-11-yl]methyl benzoate

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C34H40O9/c1-7-18(2)30(38)43-29-19(3)15-33-20(4)13-25-26(32(25,6)17-42-31(39)22-11-9-8-10-12-22)24(28(33)37)14-23(16-41-21(5)35)27(36)34(29,33)40/h7-12,14-15,20,24-27,29,36,40H,13,16-17H2,1-6H3/b18-7-/t20-,24+,25-,26+,27-,29+,32-,33+,34+/m1/s1

InChIKey: InChIKey=DGQIZQRUSHXSKY-MWWRDLDCSA-N

Formula: C34H40O9

Molecular Weight: 592.677295

Exact Mass: 592.267233

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Marco, J.A., SanzCervera, J.F., Yuste, A. Phytochemistry (1997) 45, 563-70

Species:

Notes: Family : Terpenoids, Type : Diterpenoids, Group : Ingenanes; 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 (CH) 131.6
2 (C) 136.2
3 (CH) 82.3
4 (C) 84.9
5 (CH) 74.7
6 (C) 136.4
7 (CH) 128.2
8 (CH) 43.2
9 (C) 205.5
10 (C) 72
11 (CH) 38.5
12 (CH2) 30.9
13 (CH) 24.3
14 (CH) 23.5
15 (C) 27.7
16 (CH3) 24.5
17 (CH2) 66.1
18 (CH3) 16.9
19 (CH3) 15.6
20 (CH2) 66.5
3a (C) 168.2
3b (C) 127
3c (CH) 140
3d (CH3) 15.9
3ba (CH3) 20.7
17a (C) 166.7
17b (C) 133
17c (CH) 129.5
17d (CH) 130.2
17e (CH) 128.3
17f (CH) 130.2
17g (CH) 129.5
20a (C) 170.9
20b (CH3) 21