Spektraris NMR
22beta,24-Dihydroxy-3beta-[[2-O-[2-O-(alpha-L-rhamnopyranosyl)-beta-D-galactopyranosyl]-6-O-methyl-beta-D-glucurono pyranosyl]oxy]olean-12-en-11-one
![22beta,24-Dihydroxy-3beta-[[2-O-[2-O-(alpha-L-rhamnopyranosyl)-beta-D-galactopyranosyl]-6-O-methyl-beta-D-glucurono pyranosyl]oxy]olean-12-en-11-one](/nmr/static/nmr/svg/19902.svg)
Common Name: 22beta,24-Dihydroxy-3beta-[[2-O-[2-O-(alpha-L-rhamnopyranosyl)-beta-D-galactopyranosyl]-6-O-methyl-beta-D-glucurono pyranosyl]oxy]olean-12-en-11-one
Synonyms: 22beta,24-Dihydroxy-3beta-[[2-O-[2-O-(alpha-L-rhamnopyranosyl)-beta-D-galactopyranosyl]-6-O-methyl-beta-D-glucurono pyranosyl]oxy]olean-12-en-11-one
CAS Registry Number:
InChI: InChI=1S/C49H78O19/c1-21-29(54)31(56)35(60)41(63-21)67-37-32(57)30(55)25(19-50)64-42(37)68-38-34(59)33(58)36(40(61)62-9)66-43(38)65-28-11-12-46(5)26(47(28,6)20-51)10-13-49(8)39(46)24(52)16-22-23-17-44(2,3)18-27(53)45(23,4)14-15-48(22,49)7/h16,21,23,25-39,41-43,50-51,53-60H,10-15,17-20H2,1-9H3/t21-,23-,25+,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,39+,41-,42-,43+,45+,46-,47+,48+,49+/m0/s1
InChIKey: InChIKey=ATGMEIDXZCEOGS-FDBOCOFASA-N
Formula: C49H78O19
Molecular Weight: 971.134131
Exact Mass: 970.51373
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Mamedova, R.P., Isaev, M.I. Chem Nat Compd (2004) 40, 303-57
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) | 39.3 |
| 2 (CH2) | 26.7 |
| 3 (CH) | 90.9 |
| 4 (C) | 44.5 |
| 5 (CH) | 55.9 |
| 6 (CH2) | 17.7 |
| 7 (CH2) | 33 |
| 8 (C) | 43.8 |
| 9 (CH) | 61.6 |
| 10 (C) | 36.6 |
| 11 (C) | 199.3 |
| 12 (CH) | 128.2 |
| 13 (C) | 169.7 |
| 14 (C) | 45 |
| 15 (CH2) | 26.5 |
| 16 (CH2) | 27.7 |
| 17 (C) | 36.8 |
| 18 (CH) | 45.2 |
| 19 (CH2) | 45 |
| 20 (C) | 30.7 |
| 21 (CH2) | 41.8 |
| 22 (CH) | 74.7 |
| 23 (CH3) | 22.7 |
| 24 (CH2) | 63.3 |
| 25 (CH3) | 16.7 |
| 26 (CH3) | 18.5 |
| 27 (CH3) | 22.8 |
| 28 (CH3) | 28.1 |
| 29 (CH3) | 32.9 |
| 30 (CH3) | 21.5 |
| 1' (CH) | 105.3 |
| 2' (CH) | 78.4 |
| 3' (CH) | 76.3 |
| 4' (CH) | 73.4 |
| 5' (CH) | 77.5 |
| 6' (C) | 170.1 |
| 1'' (CH) | 101.5 |
| 2'' (CH) | 76.3 |
| 3'' (CH) | 76.2 |
| 4'' (CH) | 71 |
| 5'' (CH) | 76.7 |
| 6'' (CH2) | 61.6 |
| 1''' (CH) | 102.2 |
| 2''' (CH) | 72.2 |
| 3''' (CH) | 72.5 |
| 4''' (CH) | 74.1 |
| 5''' (CH) | 69.2 |
| 6''' (CH3) | 18.7 |
| 6'a (CH3) | 52 |
