Cycloascauloside A

Cycloascauloside A

Common Name: Cycloascauloside A

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C44H72O15/c1-20-28(48)30(50)32(52)36(55-20)54-18-24-29(49)31(51)33(56-21(2)45)37(57-24)58-26-11-13-44-19-43(44)15-14-40(7)35(42(9)12-10-27(59-42)39(5,6)53)23(47)17-41(40,8)25(43)16-22(46)34(44)38(26,3)4/h20,22-37,46-53H,10-19H2,1-9H3/t20-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31-,32+,33+,34-,35-,36+,37-,40+,41-,42-,43-,44+/m0/s1

InChIKey: InChIKey=QQIDKHOLKPHBHD-KNXUJGPGSA-N

Formula: C44H72O15

Molecular Weight: 841.035188

Exact Mass: 840.487122

NMR Solvent: C5D5N

MHz:

Calibration:

NMR references: 13C - Alaniya, M.D., Chkadua, N.F., Gigoshvili, T.I., Kemertelidze, E.P. Chem Nat Compd (2006) 42, 445-8

Species:

Notes: Family : Terpenoids, Type : Triterpenoids, Group : Cycloartanes; 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) 32.7
2 (CH2) 29.6
3 (CH) 88.1
4 (C) 42.7
5 (CH) 53.8
6 (CH) 68.4
7 (CH2) 37.8
8 (CH) 46.3
9 (C) 20.3
10 (C) 29.6
11 (CH2) 26.2
12 (CH2) 33.7
13 (C) 45.5
14 (C) 46.3
15 (CH2) 47.4
16 (CH) 73.3
17 (CH) 58.8
18 (CH3) 21.66
19 (CH2) 30.25
20 (C) 86.9
21 (CH3) 28.8
22 (CH2) 34.7
23 (CH2) 26.17
24 (CH) 85
25 (C) 70.1
26 (CH3) 27.5
27 (CH3) 20.1
28 (CH3) 29.18
29 (CH3) 20.3
30 (CH3) 16
1' (CH) 104.6
2' (CH) 79
3' (CH) 78.5
4' (CH) 72
5' (CH) 77.8
6' (CH2) 67.6
1'' (CH) 101
2'' (CH) 72
3'' (CH) 71.7
4'' (CH) 74.83
5'' (CH) 68.9
6'' (CH3) 17.8
2'a (C) 170.02
2'b (CH3) 19.7