8-O-Isobutyryl-9a-acetoxycumambrin B (Conformation B at -51 C)

8-O-Isobutyryl-9a-acetoxycumambrin B (Conformation B at -51 C)

Common Name: 8-O-Isobutyryl-9a-acetoxycumambrin B (Conformation B at -51 C)

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C21H28O7/c1-9(2)19(23)28-17-15-11(4)20(24)27-16(15)14-10(3)7-8-13(14)21(6,25)18(17)26-12(5)22/h7,9,13-18,25H,4,8H2,1-3,5-6H3/t13-,14+,15+,16-,17-,18-,21+/m1/s1

InChIKey: InChIKey=KGAWQKMDSYZWHP-WHTKOHMOSA-N

Formula: C21H28O7

Molecular Weight: 392.443629

Exact Mass: 392.183503

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Vajs, V., Todorovic, N., Bulatovic, V.B., Menkovic, N., Macura, S., Juranic, N., Milosavljevic, S. Phytochemistry (2000) 54, 625-33

Species:

Notes: Family : Terpenoids, Type : Sesquiterpenoids, Group : Guaianes; 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) 53.4
2 (CH2) 33.3
3 (CH) 125.5
4 (C) 142.9
5 (CH) 53.7
6 (CH) 79.7
7 (CH) 45.9
8 (CH) 71.2
9 (CH) 69.7
10 (C) 76.6
11 (C) 137.1
12 (C) 169.7
13 (CH2) 121.8
14 (CH3) 27.6
15 (CH3) 18
8a (C) 176.5
8b (CH) 33.9
8c (CH3) 20.6
8ba (CH3) 19
9a (C) 169.5
9b (CH3) 19.3