3beta-[(E)-3-(3,4-Dihydroxyphenyl)propenoyloxy]-23-hydroxylup-20(29)-en-28-oic acid

3beta-[(E)-3-(3,4-Dihydroxyphenyl)propenoyloxy]-23-hydroxylup-20(29)-en-28-oic acid

Common Name: 3beta-[(E)-3-(3,4-Dihydroxyphenyl)propenoyloxy]-23-hydroxylup-20(29)-en-28-oic acid

Synonyms: 3beta-[(E)-3-(3,4-Dihydroxyphenyl)propenoyloxy]-23-hydroxylup-20(29)-en-28-oic acid

CAS Registry Number:

InChI: InChI=1S/C39H54O7/c1-23(2)25-13-18-39(34(44)45)20-19-37(5)26(33(25)39)9-11-30-35(3)16-15-31(36(4,22-40)29(35)14-17-38(30,37)6)46-32(43)12-8-24-7-10-27(41)28(42)21-24/h7-8,10,12,21,25-26,29-31,33,40-42H,1,9,11,13-20,22H2,2-6H3,(H,44,45)/b12-8+/t25-,26+,29+,30+,31-,33+,35-,36-,37+,38+,39-/m0/s1

InChIKey: InChIKey=SAYWOIZAPMGEFK-CODPKKIVSA-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 : Lupanes; 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 (CH2) 24.1
3 (CH) 74.8
4 (C) 42.8
5 (CH) 41.7
6 (CH2) 18.4
7 (CH2) 34.7
8 (C) 41.5
9 (CH) 51.4
10 (C) 37.6
11 (CH2) 21.8
12 (CH2) 26.4
13 (CH) 39
14 (C) 43.3
15 (CH2) 30.4
16 (CH2) 32.9
17 (C) 56.8
18 (CH) 50
19 (CH) 48
20 (C) 151.7
21 (CH2) 31.4
22 (CH2) 37.6
23 (CH2) 64.4
24 (CH3) 13.6
25 (CH3) 17.1
26 (CH3) 16.6
27 (CH3) 15.1
28 (C) 178.1
29 (CH2) 109.9
30 (CH3) 19.5
3a (C) 167.6
3b (CH) 115.8
3c (CH) 145.6
3d (C) 127.3
3e (CH) 115.2
3f (C) 146.6
3g (C) 149.1
3h (CH) 116.5
3i (CH) 122.3