2alpha,23-Dihydroxy-3beta-[[(E)-3-(4-hydroxyphenyl)propenoyl]oxy]oleana-12-ene-28-oic acid

2alpha,23-Dihydroxy-3beta-[[(E)-3-(4-hydroxyphenyl)propenoyl]oxy]oleana-12-ene-28-oic acid

Common Name: 2alpha,23-Dihydroxy-3beta-[[(E)-3-(4-hydroxyphenyl)propenoyl]oxy]oleana-12-ene-28-oic acid

Synonyms: 2alpha,23-Dihydroxy-3beta-[[(E)-3-(4-hydroxyphenyl)propenoyl]oxy]oleana-12-ene-28-oic acid

CAS Registry Number:

InChI: InChI=1S/C39H54O7/c1-34(2)17-19-39(33(44)45)20-18-37(5)26(27(39)21-34)12-13-30-35(3)22-28(42)32(36(4,23-40)29(35)15-16-38(30,37)6)46-31(43)14-9-24-7-10-25(41)11-8-24/h7-12,14,27-30,32,40-42H,13,15-23H2,1-6H3,(H,44,45)/b14-9+/t27-,28+,29+,30+,32-,35-,36-,37+,38+,39-/m0/s1

InChIKey: InChIKey=ZDHQMVKMQGQHJQ-YTYGKHDWSA-N

Formula: C39H54O7

Molecular Weight: 634.843335

Exact Mass: 634.386954

NMR Solvent: P+P

MHz:

Calibration:

NMR references: 13C - Gu, J.Q., Park, E.J., Luyengi, L., Hawthorne, M.E., Mehta, R.G., Farnsworth, N.R., Pezzuto, J.M., Kinghorn, A.D. Phytochemistry (2001) 58, 121-7

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) 48
2 (CH) 66.4
3 (CH) 79.7
4 (C) 43.6
5 (CH) 47.9
6 (CH2) 18
7 (CH2) 33.2
8 (C) 39.3
9 (CH) 47
10 (C) 37.9
11 (CH2) 23.6
12 (CH) 121.6
13 (C) 145.4
14 (C) 42
15 (CH2) 28.2
16 (CH2) 23.6
17 (C) 46.5
18 (CH) 41.9
19 (CH2) 46.4
20 (C) 30.8
21 (CH2) 34.2
22 (CH2) 32.5
23 (CH2) 64.5
24 (CH3) 14.6
25 (CH3) 17
26 (CH3) 17.3
27 (CH3) 25.9
28 (C) 180.2
29 (CH3) 33.1
30 (CH3) 23.6
3a (C) 168.2
3b (CH) 115.4
3c (CH) 144.8
3d (C) 125.7
3e (CH) 130.3
3f (CH) 116.6
3g (C) 161.3
3h (CH) 116.6
3i (CH) 130.3