Spektraris NMR
3beta,19-Dihydroxyurs-12-ene-24,28-dioic acid 24-methyl 28-(6-O-methyl-beta-D-glucopyranosyl) ester
Common Name: 3beta,19-Dihydroxyurs-12-ene-24,28-dioic acid 24-methyl 28-(6-O-methyl-beta-D-glucopyranosyl) ester
Synonyms: 3beta,19-Dihydroxyurs-12-ene-24,28-dioic acid 24-methyl 28-(6-O-methyl-beta-D-glucopyranosyl) ester
CAS Registry Number:
InChI: InChI=1S/C38H60O11/c1-20-11-16-38(32(44)49-30-28(42)27(41)26(40)22(48-30)19-46-7)18-17-34(3)21(29(38)37(20,6)45)9-10-23-33(2)14-13-25(39)36(5,31(43)47-8)24(33)12-15-35(23,34)4/h9,20,22-30,39-42,45H,10-19H2,1-8H3/t20-,22-,23-,24-,25+,26-,27+,28-,29-,30+,33-,34-,35-,36-,37-,38+/m1/s1
InChIKey: InChIKey=IOJPRQYIKZBDGT-VHABWNRPSA-N
Formula: C38H60O11
Molecular Weight: 692.877864
Exact Mass: 692.413563
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Wang, B.G., Shen, X.M., Yang, L., Jia, Z.J. Phytochemistry (1997) 46, 559-63
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) | 39.5 |
| 2 (CH2) | 28.6 |
| 3 (CH) | 77.9 |
| 4 (C) | 49.6 |
| 5 (CH) | 56.8 |
| 6 (CH2) | 20.7 |
| 7 (CH2) | 33.6 |
| 8 (C) | 40.3 |
| 9 (CH) | 47.2 |
| 10 (C) | 37.7 |
| 11 (CH2) | 24.2 |
| 12 (CH) | 128.4 |
| 13 (C) | 139.2 |
| 14 (C) | 42.1 |
| 15 (CH2) | 29.1 |
| 16 (CH2) | 26.1 |
| 17 (C) | 48.6 |
| 18 (CH) | 54.4 |
| 19 (C) | 72.6 |
| 20 (CH) | 42.1 |
| 21 (CH2) | 26.6 |
| 22 (CH2) | 37.5 |
| 23 (CH3) | 24.1 |
| 24 (C) | 177.6 |
| 25 (CH3) | 13.4 |
| 26 (CH3) | 17.2 |
| 27 (CH3) | 24.3 |
| 28 (C) | 176.9 |
| 29 (CH3) | 27 |
| 30 (CH3) | 16.6 |
| 1' (CH) | 95.6 |
| 2' (CH) | 73.9 |
| 3' (CH) | 78.2 |
| 4' (CH) | 71 |
| 5' (CH) | 78.8 |
| 6' (CH2) | 72.5 |
| 24a (CH3) | 59.1 |
| 6'a (CH3) | 50.9 |
