3b,11a,21a-Tryhydroxyurs-12-ene

3b,11a,21a-Tryhydroxyurs-12-ene

Common Name: 3b,11a,21a-Tryhydroxyurs-12-ene

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C32H52O4/c1-18-19(2)26-21-16-22(34)27-30(7)12-11-25(36-20(3)33)28(4,5)24(30)10-13-32(27,9)31(21,8)15-14-29(26,6)17-23(18)35/h16,18-19,22-27,34-35H,10-15,17H2,1-9H3/t18-,19-,22+,23+,24-,25-,26-,27+,29-,30-,31+,32+/m0/s1

InChIKey: InChIKey=DRVRJKWEZPOYAC-FWPRQILTSA-N

Formula: C32H52O4

Molecular Weight: 500.754088

Exact Mass: 500.38656

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Topcu, G., Altiner, E.N., Gozcu, S., Halfon, B., Aydogmus, Z., Pezzuto, J.M., Zhou, B.N., Kingston, D.G. Planta Med (2003) 69, 464-7

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)

Carbon NMR Peaks

Position PPM
1 (CH2) 31.83
2 (CH2) 27.82
3 (CH) 77.21
4 (C) 44.58
5 (CH) 52.31
6 (CH2) 17.52
7 (CH2) 33.26
8 (C) 43.77
9 (CH) 51.75
10 (C) 37.96
11 (CH) 75.48
12 (CH) 122.44
13 (C) 146.21
14 (C) 41.88
15 (CH2) 31.03
16 (CH2) 27.1
17 (C) 33.58
18 (CH) 58.58
19 (CH) 39.21
20 (CH) 39.41
21 (CH) 76.44
22 (CH2) 41.29
23 (CH3) 28.01
24 (CH3) 13.43
25 (CH3) 16.25
26 (CH3) 18.21
27 (CH3) 22.34
28 (CH3) 28.57
29 (CH3) 17.68
30 (CH3) 21.35
3a (C) 170.83
3b (CH3) 21.26