Common Name: 3beta-[(2-O-beta-D-Galactopyranosyl-beta-D-glucopyranuronosyl)oxy]-16alpha-hydroxy-23-oxoolean-12-en-28-oic acid
Synonyms: 3beta-[(2-O-beta-D-Galactopyranosyl-beta-D-glucopyranuronosyl)oxy]-16alpha-hydroxy-23-oxoolean-12-en-28-oic acid
CAS Registry Number:
InChI: InChI=1S/C42H64O16/c1-37(2)13-14-42(36(53)54)20(15-37)19-7-8-23-38(3)11-10-25(39(4,18-44)22(38)9-12-40(23,5)41(19,6)16-24(42)45)56-35-32(29(49)28(48)31(57-35)33(51)52)58-34-30(50)27(47)26(46)21(17-43)55-34/h7,18,20-32,34-35,43,45-50H,8-17H2,1-6H3,(H,51,52)(H,53,54)/t20-,21+,22+,23+,24+,25-,26-,27-,28-,29-,30+,31-,32+,34-,35+,38-,39-,40+,41+,42+/m0/s1
InChIKey: InChIKey=MSSGJMKZJDPGIJ-UHGIRWQDSA-N
Formula: C42H64O16
Molecular Weight: 824.949595
Exact Mass: 824.419436
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Jia, Z.H., Koike, K., Kudo, M., Li, H.Y., Nikaido, T. Phytochemistry (1998) 48, 529-36
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)
Position | PPM |
---|---|
1 (CH2) | 38.1 |
2 (CH2) | 24.9 |
3 (CH) | 83.4 |
4 (C) | 55.1 |
5 (CH) | 48.3 |
6 (CH2) | 20.4 |
7 (CH2) | 32.8 |
8 (C) | 40.1 |
9 (CH) | 47 |
10 (C) | 36.3 |
11 (CH2) | 23.7 |
12 (CH) | 122.1 |
13 (C) | 145.2 |
14 (C) | 42.1 |
15 (CH2) | 36.2 |
16 (CH) | 74.7 |
17 (C) | 48.8 |
18 (CH) | 41.4 |
19 (CH2) | 47.2 |
20 (C) | 31.1 |
21 (CH2) | 36.1 |
22 (CH2) | 32.9 |
23 (CH) | 209.3 |
24 (CH3) | 10.9 |
25 (CH3) | 15.7 |
26 (CH3) | 17.4 |
27 (CH3) | 27.2 |
28 (C) | 179.9 |
29 (CH3) | 33.3 |
30 (CH3) | 24.7 |
1' (CH) | 103.4 |
2' (CH) | 82.5 |
3' (CH) | 77.5 |
4' (CH) | 72.9 |
5' (CH) | 77.1 |
6' (C) | 172.6 |
1'' (CH) | 106.3 |
2'' (CH) | 74.5 |
3'' (CH) | 74.8 |
4'' (CH) | 70.2 |
5'' (CH) | 77.7 |
6'' (CH2) | 62.1 |