Spektraris NMR
3β,21α,22β,24-tetrahydroxyolean-12-en-3-O-α-L-rhamnopyranosy l-(1-->2)-β-D-galactopyranosyl-(1-->2)-β-D-glucuronopyranosyl-21-O-al
Common Name: 3β,21α,22β,24-tetrahydroxyolean-12-en-3-O-α-L-rhamnopyranosy l-(1-->2)-β-D-galactopyranosyl-(1-->2)-β-D-glucuronopyranosyl-21-O-al
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C53H86O23/c1-21-29(57)32(60)37(65)45(70-21)74-39-33(61)31(59)25(18-54)71-46(39)75-40-35(63)34(62)38(43(67)68)73-47(40)72-28-12-13-50(5)26(51(28,6)20-55)11-14-53(8)27(50)10-9-22-23-17-48(2,3)42(41(66)49(23,4)15-16-52(22,53)7)76-44-36(64)30(58)24(56)19-69-44/h9,21,23-42,44-47,54-66H,10-20H2,1-8H3,(H,67,68)/t21-,23-,24-,25+,26+,27+,28-,29-,30-,31-,32+,33-,34-,35-,36+,37+,38-,39+,40+,41+,42+,44+,45-,46-,47+,49+,50-,51+,52+,53+/m0/s1
InChIKey: InChIKey=SMXKPPHSZHNBEF-ZUCUXERYSA-N
Formula: C53H86O23
Molecular Weight: 1091.238221
Exact Mass: 1090.555989
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Woldemichael, G.M., Montenegro, G., Timmermann, B.N. Phytochemistry (2003) 63, 853-7
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) | 38.7 |
| 2 (CH2) | 26.8 |
| 3 (CH) | 91.4 |
| 4 (C) | 44 |
| 5 (CH) | 56.2 |
| 6 (CH2) | 18.8 |
| 7 (CH2) | 31.1 |
| 8 (C) | 40.3 |
| 9 (CH) | 47.9 |
| 10 (C) | 36.9 |
| 11 (CH2) | 24.2 |
| 12 (CH) | 122.7 |
| 13 (C) | 144.6 |
| 14 (C) | 42.2 |
| 15 (CH2) | 26.7 |
| 16 (CH2) | 27.7 |
| 17 (C) | 39.3 |
| 18 (CH) | 43.8 |
| 19 (CH2) | 47.5 |
| 20 (C) | 36.6 |
| 21 (CH) | 85.9 |
| 22 (CH) | 78.5 |
| 23 (CH3) | 23.2 |
| 24 (CH2) | 63.7 |
| 25 (CH3) | 15.9 |
| 26 (CH3) | 17 |
| 27 (CH3) | 27 |
| 28 (CH3) | 22.3 |
| 29 (CH3) | 31.4 |
| 30 (CH3) | 23.2 |
| 1' (CH) | 105.6 |
| 2' (CH) | 78.6 |
| 3' (CH) | 76.7 |
| 4' (CH) | 73 |
| 5' (CH) | 77.2 |
| 6' (C) | 172.2 |
| 1'' (CH) | 101.9 |
| 2'' (CH) | 77.9 |
| 3'' (CH) | 76.9 |
| 4'' (CH) | 71.4 |
| 5'' (CH) | 76.8 |
| 6'' (CH2) | 61.7 |
| 1''' (CH) | 102.6 |
| 2''' (CH) | 72.6 |
| 3''' (CH) | 73 |
| 4''' (CH) | 74.5 |
| 5''' (CH) | 69.6 |
| 6''' (CH3) | 19.4 |
| 1'''' (CH) | 107.2 |
| 2'''' (CH) | 73.7 |
| 3'''' (CH) | 74.7 |
| 4'''' (CH) | 69.5 |
| 5'''' (CH2) | 67.2 |
