1-α,3-β,25-trihydroxy-cycloart-21-al-23-ene-30-carboxylic acid methyl ester

1-α,3-β,25-trihydroxy-cycloart-21-al-23-ene-30-carboxylic acid methyl ester

Common Name: 1-α,3-β,25-trihydroxy-cycloart-21-al-23-ene-30-carboxylic acid methyl ester

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C31H48O6/c1-26(2,36)12-7-8-19(17-32)20-11-13-28(4)21-9-10-22-29(5,25(35)37-6)23(33)16-24(34)31(22)18-30(21,31)15-14-27(20,28)3/h7,12,17,19-24,33-34,36H,8-11,13-16,18H2,1-6H3/b12-7+/t19-,20-,21-,22-,23-,24-,27+,28-,29-,30-,31+/m0/s1

InChIKey: InChIKey=TYVLOHFZVJSLIQ-DEBWIAAJSA-N

Formula: C31H48O6

Molecular Weight: 516.710399

Exact Mass: 516.345089

NMR Solvent: CD3OD

MHz:

Calibration:

NMR references: 13C - Ganzera, M., Ellmerer-Muller, E.P., Stuppner, H. Phytochemistry (1998) 49, 835-8

Species:

Notes: Family : Terpenoids, Type : Triterpenoids, Group : Cycloartanes; 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) 75.6
2 (CH2) 37.9
3 (CH) 71.7
4 (C) 56.6
5 (CH) 38.8
6 (CH2) 24.2
7 (CH2) 26.7
8 (CH) 50
9 (C) 22.3
10 (C) 30.7
11 (CH2) 26.7
12 (CH2) 36.8
13 (C) 46.6
14 (C) 48.8
15 (CH2) 32.7
16 (CH2) 27.9
17 (CH) 48.6
18 (CH3) 20
19 (CH2) 31.2
20 (CH) 57.1
21 (CH) 208.3
22 (CH2) 33.6
23 (CH) 128
24 (CH) 138.4
25 (C) 82.6
26 (CH3) 25.3
27 (CH3) 25
28 (C) 179.4
29 (CH3) 9.4
30 (CH3) 20
28a (CH3) 52.9