3,4-secotirucalla-23-oxo-4(28),7,24-trien-3,21-dioic acid (21-methyl ester)

3,4-secotirucalla-23-oxo-4(28),7,24-trien-3,21-dioic acid (21-methyl ester)

Common Name: 3,4-secotirucalla-23-oxo-4(28),7,24-trien-3,21-dioic acid (21-methyl ester)

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C31H46O5/c1-19(2)17-21(32)18-22(28(35)36-8)24-11-15-31(7)26-10-9-23(20(3)4)29(5,14-13-27(33)34)25(26)12-16-30(24,31)6/h10,17,22-25H,3,9,11-16,18H2,1-2,4-8H3,(H,33,34)/t22-,23-,24-,25-,29-,30-,31+/m0/s1

InChIKey: InChIKey=DAQCFFGRXTVWBG-MMOXWZNWSA-N

Formula: C31H46O5

Molecular Weight: 498.695112

Exact Mass: 498.334525

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Orisadipe, A.T., Adesomoju, A.A., D'Ambrosio, M., Guerriero, A., Okogun, J.I. Phytochemistry (2005) 66, 2324-8

Species:

Notes: Family : Terpenoids, Type : Triterpenoids, Group : Tirucallanes; 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) 31.5
2 (CH2) 28
3 (C) 179.9
4 (C) 147.2
5 (CH) 49.4
6 (CH2) 30.1
7 (CH) 118.3
8 (C) 145.7
9 (CH) 40.6
10 (C) 36.6
11 (CH2) 17.9
12 (CH2) 29.8
13 (C) 43.1
14 (C) 51.2
15 (CH2) 33.6
16 (CH2) 27.3
17 (CH) 49.7
18 (CH3) 21.7
19 (CH3) 15.8
20 (CH) 42.3
21 (C) 176.4
22 (CH2) 46.8
23 (C) 198.8
24 (CH) 123.2
25 (C) 156.9
26 (CH3) 27.5
27 (CH3) 20.8
28 (CH2) 114
29 (CH3) 22.3
30 (CH3) 27.7
21a (CH3) 51.6