2,3,4,6-Tetra-O-acetyl- b-D-glucopyranosyl-3 b-(2,3,4,6-tetra-O-acetyl- b-D-glucopyranosyloxy)-lupan-28-oate

2,3,4,6-Tetra-O-acetyl- b-D-glucopyranosyl-3 b-(2,3,4,6-tetra-O-acetyl- b-D-glucopyranosyloxy)-lupan-28-oate

Common Name: 2,3,4,6-Tetra-O-acetyl- b-D-glucopyranosyl-3 b-(2,3,4,6-tetra-O-acetyl- b-D-glucopyranosyloxy)-lupan-28-oate

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C58H86O21/c1-28(2)37-18-23-58(53(67)79-52-50(75-36(10)66)48(73-34(8)64)46(71-32(6)62)40(77-52)27-69-30(4)60)25-24-56(14)38(44(37)58)16-17-42-55(13)21-20-43(54(11,12)41(55)19-22-57(42,56)15)78-51-49(74-35(9)65)47(72-33(7)63)45(70-31(5)61)39(76-51)26-68-29(3)59/h28,37-52H,16-27H2,1-15H3/t37-,38+,39+,40+,41-,42+,43-,44+,45+,46+,47-,48-,49+,50+,51-,52-,55-,56+,57+,58-/m0/s1

InChIKey: InChIKey=VSYQZUUTEKAKAF-YQAGAXSLSA-N

Formula: C58H86O21

Molecular Weight: 1119.29309

Exact Mass: 1118.56616

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Samoshina, N.F., Denisenko, M.V., Denisenko, V.A., Uvarova, N.I. Chem Nat Compd (2003) 39, 575-82

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) 39.1
2 (CH2) 27.2
3 (CH) 90.7
4 (C) 39.1
5 (CH) 56
6 (CH2) 18.5
7 (CH2) 34.9
8 (C) 41.1
9 (CH) 50.7
10 (C) 37.2
11 (CH2) 21.3
12 (CH2) 26.2
13 (CH) 38.4
14 (C) 42.9
15 (CH2) 30
16 (CH2) 32
17 (C) 57.5
18 (CH) 49
19 (CH) 44.4
20 (CH) 30
21 (CH2) 23
22 (CH2) 37.2
23 (CH3) 27.9
24 (CH3) 16.4
25 (CH3) 16.2
26 (CH3) 16.4
27 (CH3) 14.9
28 (C) 174.3
29 (CH3) 22.8
30 (CH3) 14.9
1' (CH) 103
2' (CH) 72.2
3' (CH) 71.9
4' (CH) 69.3
5' (CH) 73.3
6' (CH2) 62.6
1'' (CH) 91.3
2'' (CH) 70.4
3'' (CH) 72.8
4'' (CH) 68.6
5'' (CH) 73.3
6'' (CH2) 61.9
2'a (C) 170.3
2'b (CH3) 20.7
3'a (C) 169.9
3'b (CH3) 20.7
4'a (C) 169.9
4'b (CH3) 20.6
6'a (C) 168.8
6'b (CH3) 20.6
2''a (C) 170.2
2''b (CH3) 20.6
3''a (C) 169.1
3''b (CH3) 20.6
4''a (C) 169.3
4''b (CH3) 20.6
6''a (C) 168.9
6''b (CH3) 20.6