3b-[(a-L-arabinopyranosyl)oxy]-19ahydroxyurs-12-en-28-oic acid 28-(6-O-galloyl-b-D-glucopyranosyl)este

3b-[(a-L-arabinopyranosyl)oxy]-19ahydroxyurs-12-en-28-oic acid 28-(6-O-galloyl-b-D-glucopyranosyl)este

Common Name: 3b-[(a-L-arabinopyranosyl)oxy]-19ahydroxyurs-12-en-28-oic acid 28-(6-O-galloyl-b-D-glucopyranosyl)este

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C48H70O17/c1-22-10-15-48(42(59)65-41-37(57)35(55)34(54)28(63-41)21-61-39(58)23-18-25(49)32(52)26(50)19-23)17-16-45(5)24(38(48)47(22,7)60)8-9-30-44(4)13-12-31(43(2,3)29(44)11-14-46(30,45)6)64-40-36(56)33(53)27(51)20-62-40/h8,18-19,22,27-31,33-38,40-41,49-57,60H,9-17,20-21H2,1-7H3/t22-,27-,28+,29+,30-,31+,33-,34+,35-,36+,37+,38-,40+,41-,44+,45-,46-,47-,48+/m1/s1

InChIKey: InChIKey=MBFMXPAPAAZQQU-UKUIEMFWSA-N

Formula: C48H70O17

Molecular Weight: 919.06106

Exact Mass: 918.461301

NMR Solvent: C5D5N

MHz:

Calibration:

NMR references: 13C - Mimaki, Y., Fukushima, M., Yokosuka, A., Sashida, Y., Furuya, S., Sakagami, H. Phytochemistry (2001) 57, 773-9

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) 38.9
2 (CH2) 26.6
3 (CH) 88.8
4 (C) 39.6
5 (CH) 55.9
6 (CH2) 18.6
7 (CH2) 33.5
8 (C) 40.5
9 (CH) 47.7
10 (C) 37
11 (CH2) 24
12 (CH) 128.5
13 (C) 139.2
14 (C) 42
15 (CH2) 29.1
16 (CH2) 26
17 (C) 48.7
18 (CH) 54.3
19 (C) 72.6
20 (CH) 42
21 (CH2) 26.6
22 (CH2) 37.8
23 (CH3) 28.2
24 (CH3) 17.4
25 (CH3) 15.6
26 (CH3) 16.9
27 (CH3) 24.6
28 (C) 177
29 (CH3) 26.9
30 (CH3) 16.6
1' (CH) 107.4
2' (CH) 72.9
3' (CH) 74.6
4' (CH) 69.5
5' (CH2) 66.6
1'' (CH) 95.7
2'' (CH) 74
3'' (CH) 78.8
4'' (CH) 71.3
5'' (CH) 76.1
6'' (CH2) 64.6
6''a (C) 167.4
6''b (C) 121.1
6''c (CH) 110.3
6''d (C) 147.4
6''e (C) 140.8
6''f (C) 147.4
6''g (CH) 110.3