2alpha-Hydroxy-3beta-[(2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]taraxastera-20-ene-28-oic acid

2alpha-Hydroxy-3beta-[(2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]taraxastera-20-ene-28-oic acid

Common Name: 2alpha-Hydroxy-3beta-[(2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]taraxastera-20-ene-28-oic acid

Synonyms: 2alpha-Hydroxy-3beta-[(2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]taraxastera-20-ene-28-oic acid

CAS Registry Number:

InChI: InChI=1S/C42H68O14/c1-19-10-13-42(37(51)52)15-14-40(6)21(27(42)20(19)2)8-9-26-39(5)16-22(45)34(38(3,4)25(39)11-12-41(26,40)7)56-36-33(31(49)29(47)24(18-44)54-36)55-35-32(50)30(48)28(46)23(17-43)53-35/h10,20-36,43-50H,8-9,11-18H2,1-7H3,(H,51,52)/t20-,21-,22-,23-,24-,25+,26-,27-,28-,29-,30+,31+,32-,33-,34+,35+,36+,39+,40-,41-,42+/m1/s1

InChIKey: InChIKey=XIQRJXIDOIFFHI-LUNGKSFUSA-N

Formula: C42H68O14

Molecular Weight: 796.982548

Exact Mass: 796.460907

NMR Solvent: C5D5N

MHz:

Calibration:

NMR references: 13C - Mandal, D., Panda, N., Kumar, S., Banerjee, S., Mandal, N.B., Sahu, N.P. Phytochemistry (2006) 67, 183-90

Species:

Notes: Family : Terpenoids, Type : Triterpenoids, Group : Taraxastanes; 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) 47.8
2 (CH) 66.9
3 (CH) 95.8
4 (C) 41.2
5 (CH) 55.8
6 (CH2) 18.5
7 (CH2) 34.6
8 (C) 41
9 (CH) 51
10 (C) 38
11 (CH2) 22.1
12 (CH2) 29.6
13 (CH) 39.4
14 (C) 42.3
15 (CH2) 27.9
16 (CH2) 33.7
17 (C) 49.1
18 (CH) 49.4
19 (CH) 37.9
20 (C) 143.1
21 (CH) 117.9
22 (CH2) 38.5
23 (CH3) 28.3
24 (CH3) 17.7
25 (CH3) 17.6
26 (CH3) 16.4
27 (CH3) 15
28 (C) 178.2
29 (CH3) 23.7
30 (CH3) 22.2
1' (CH) 104.6
2' (CH) 82.5
3' (CH) 78.6
4' (CH) 71.3
5' (CH) 78.4
6' (CH2) 62.4
1'' (CH) 105.7
2'' (CH) 76.7
3'' (CH) 78.2
4'' (CH) 72
5'' (CH) 78.3
6'' (CH2) 63