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)
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 |