(3β,18α)-23-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-3-hydroxyolean-12-en-28-oic acid

(3β,18α)-23-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-3-hydroxyolean-12-en-28-oic acid

Common Name: (3β,18α)-23-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-3-hydroxyolean-12-en-28-oic acid

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C39H54O7/c1-34(2)17-19-39(33(44)45)20-18-37(5)25(26(39)22-34)9-11-30-35(3)15-14-31(42)36(4,29(35)13-16-38(30,37)6)23-46-32(43)12-8-24-7-10-27(40)28(41)21-24/h7-10,12,21,26,29-31,40-42H,11,13-20,22-23H2,1-6H3,(H,44,45)/b12-8+/t26-,29-,30-,31+,35+,36+,37-,38-,39+/m1/s1

InChIKey: InChIKey=CGUVDUJUXIATLL-QPLVNVOKSA-N

Formula: C39H54O7

Molecular Weight: 634.843335

Exact Mass: 634.386954

NMR Solvent: CD3COCD3

MHz:

Calibration:

NMR references: 13C - Pan, H.F., Lundgren, L.N., Andersson, R. Phytochemistry (1994) 37, 795-9

Species:

Notes: Family : Terpenoids, Type : Triterpenoids, Group : Oleananes; 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) 39.2
2 (CH2) 27.4
3 (CH) 71.8
4 (C) 42.8
5 (CH) 48.6
6 (CH2) 18.9
7 (CH2) 33.3
8 (C) 40.2
9 (CH) 48.8
10 (C) 37.6
11 (CH2) 24.1
12 (CH) 122.8
13 (C) 144.9
14 (C) 42.5
15 (CH2) 28.4
16 (CH2) 23.7
17 (C) 46.8
18 (CH) 42.2
19 (CH2) 46.7
20 (C) 31.3
21 (CH2) 34.4
22 (CH2) 33.3
23 (CH2) 66.2
24 (CH3) 12.7
25 (CH3) 16.2
26 (CH3) 17.6
27 (CH3) 26.2
28 (C) 178.8
29 (CH3) 33.3
30 (CH3) 23.9
23a (C) 167.2
23b (CH) 115.7
23c (CH) 145.5
23d (C) 127.5
23e (CH) 115.1
23f (C) 146.3
23g (C) 148.7
23h (CH) 116.4
23i (CH) 122.4