Pyrocincholic acid 3β-O-β-D-fucopyranoside

Pyrocincholic acid 3β-O-β-D-fucopyranoside

Common Name: Pyrocincholic acid 3β-O-β-D-fucopyranoside

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C35H56O7/c1-19-26(36)27(37)28(38)29(41-19)42-25-12-14-34(7)23(32(25,4)5)11-13-33(6)21-10-15-35(30(39)40)17-16-31(2,3)18-22(35)20(21)8-9-24(33)34/h19,22-29,36-38H,8-18H2,1-7H3,(H,39,40)/t19-,22+,23+,24+,25+,26+,27+,28-,29+,33+,34+,35-/m1/s1

InChIKey: InChIKey=OFFCNBAVUQWPCF-WLFUYLSFSA-N

Formula: C35H56O7

Molecular Weight: 588.816273

Exact Mass: 588.402604

NMR Solvent: C5D5N

MHz:

Calibration:

NMR references: 13C - Fang, S.Y., He, Z.S., Fan, G.J. J Nat Prod (1996) 59, 304-7

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)

Carbon NMR Peaks

Position PPM
1 (CH2) 38.5
2 (CH2) 26.8
3 (CH) 88.9
4 (C) 39.6
5 (CH) 55.8
6 (CH2) 18.7
7 (CH2) 39.6
8 (C) 37.9
9 (CH) 56.5
10 (C) 37.2
11 (CH2) 18.1
12 (CH2) 32.2
13 (C) 130.7
14 (C) 136.9
15 (CH2) 21.2
16 (CH2) 24.1
17 (C) 45.2
18 (CH) 39.8
19 (CH2) 41.7
20 (C) 30.8
21 (CH2) 34.6
22 (CH2) 31.7
23 (CH3) 28.2
24 (CH3) 16.6
25 (CH3) 16.6
26 (CH3) 20.8
28 (C) 180.2
29 (CH3) 32.5
30 (CH3) 25.1
1' (CH) 107.3
2' (CH) 72.5
3' (CH) 75.5
4' (CH) 72.8
5' (CH) 71.2
6' (CH3) 17.5