(1S,3R,5S,7S,8S,9R,10R,13R)-7,9-Diacetoxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylene-14-oxatetracyclo[11.2.1.01,11.03,8]hexadec-11-en-10-yl benzoate

(1S,3R,5S,7S,8S,9R,10R,13R)-7,9-Diacetoxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylene-14-oxatetracyclo[11.2.1.01,11.03,8]hexadec-11-en-10-yl benzoate

Common Name: (1S,3R,5S,7S,8S,9R,10R,13R)-7,9-Diacetoxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylene-14-oxatetracyclo[11.2.1.01,11.03,8]hexadec-11-en-10-yl benzoate

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C31H38O8/c1-16-21-14-31-15-23(39-29(31,5)6)17(2)25(31)26(38-28(35)20-11-9-8-10-12-20)27(37-19(4)33)30(21,7)24(13-22(16)34)36-18(3)32/h8-12,21-24,26-27,34H,1,13-15H2,2-7H3/t21-,22+,23-,24+,26-,27+,30+,31+/m1/s1

InChIKey: InChIKey=XHGFSMQVFKESFC-OJPNILEQSA-N

Formula: C31H38O8

Molecular Weight: 538.629801

Exact Mass: 538.256668

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Tremblay, S., Soucy, C., Towers, N., Gunning, P.J., Breau, L. J Nat Prod (2004) 67, 838-45

Species:

Notes: Family : Terpenoids, Type : Diterpenoids, Group : Abeo-Taxanes; 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 (C) 61.6
2 (CH2) 24.8
3 (CH) 36.3
4 (C) 150.8
5 (CH) 73.2
6 (CH2) 34.1
7 (CH) 70.6
8 (C) 46.1
9 (CH) 73.1
10 (CH) 67.3
11 (C) 137.3
12 (C) 146.8
13 (CH) 82.9
14 (CH2) 51.4
15 (C) 79.4
16 (CH3) 26.4
17 (CH3) 25.3
18 (CH3) 11.8
19 (CH3) 11.3
20 (CH2) 112.3
7a (C) 170.5
7b (CH3) 21
9a (C) 169.6
9b (CH3) 20.6
10a (C) 165.2
10b (C) 129.8
10c (CH) 129.5
10d (CH) 128.5
10e (CH) 133
10f (CH) 128.5
10g (CH) 129.5