2alpha,3beta-Dihydroxy-23-[(4-hydroxy-trans-cinnamoyl)oxy]urs-12,19(29)-diene-28-oic acid

2alpha,3beta-Dihydroxy-23-[(4-hydroxy-trans-cinnamoyl)oxy]urs-12,19(29)-diene-28-oic acid

Common Name: 2alpha,3beta-Dihydroxy-23-[(4-hydroxy-trans-cinnamoyl)oxy]urs-12,19(29)-diene-28-oic acid

Synonyms: 2alpha,3beta-Dihydroxy-23-[(4-hydroxy-trans-cinnamoyl)oxy]urs-12,19(29)-diene-28-oic acid

CAS Registry Number:

InChI: InChI=1S/C39H52O7/c1-23-15-18-39(34(44)45)20-19-37(5)27(32(39)24(23)2)12-13-30-35(3)21-28(41)33(43)36(4,29(35)16-17-38(30,37)6)22-46-31(42)14-9-25-7-10-26(40)11-8-25/h7-12,14,23,28-30,32-33,40-41,43H,2,13,15-22H2,1,3-6H3,(H,44,45)/b14-9+/t23-,28-,29-,30-,32+,33+,35+,36+,37-,38-,39+/m1/s1

InChIKey: InChIKey=UHVBFXBVBCSACP-FVASSRSVSA-N

Formula: C39H52O7

Molecular Weight: 632.827454

Exact Mass: 632.371304

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - De Tommasi, N., Rastrelli, L., Lauro, M.R., Aquino, R. Phytochemistry (1998) 49, 1123-5

Species:

Notes: Family : Terpenoids, Type : Triterpenoids, Group : Ursanes; 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) 49
2 (CH) 67.9
3 (CH) 77.75
4 (C) 41.03
5 (CH) 48.6
6 (CH2) 19
7 (CH2) 33.05
8 (C) 40.25
9 (CH) 47.5
10 (C) 37.68
11 (CH2) 24.8
12 (CH) 128.94
13 (C) 140.1
14 (C) 41.2
15 (CH2) 28.02
16 (CH2) 26.05
17 (C) 48.04
18 (CH) 51.05
19 (C) 154.02
20 (CH) 38.1
21 (CH2) 32.48
22 (CH2) 38
23 (CH2) 67.08
24 (CH3) 14.02
25 (CH3) 16.91
26 (CH3) 17.12
27 (CH3) 23.81
28 (C) 182.04
29 (CH2) 107.8
30 (CH3) 21.46
23a (C) 168.7
23b (CH) 115.12
23c (CH) 145.8
23d (C) 125.3
23e (CH) 130.5
23f (CH) 116
23g (C) 160.15
23h (CH) 116
23i (CH) 130.5