Spektraris NMR
(20S)-3beta-[[4-O-(2-O-beta-D-Xylopyranosyl-beta-D-glucopyranosyl)-2-O-beta-D-glucopyranosyl-alpha-L-arabinopyranosyl]oxy]-16alpha,28-dihydroxyolean-12-en-30-al
![(20S)-3beta-[[4-O-(2-O-beta-D-Xylopyranosyl-beta-D-glucopyranosyl)-2-O-beta-D-glucopyranosyl-alpha-L-arabinopyranosyl]oxy]-16alpha,28-dihydroxyolean-12-en-30-al](/nmr/static/nmr/svg/3679.svg)
Common Name: (20S)-3beta-[[4-O-(2-O-beta-D-Xylopyranosyl-beta-D-glucopyranosyl)-2-O-beta-D-glucopyranosyl-alpha-L-arabinopyranosyl]oxy]-16alpha,28-dihydroxyolean-12-en-30-al
Synonyms: (20S)-3beta-[[4-O-(2-O-beta-D-Xylopyranosyl-beta-D-glucopyranosyl)-2-O-beta-D-glucopyranosyl-alpha-L-arabinopyranosyl]oxy]-16alpha,28-dihydroxyolean-12-en-30-al
CAS Registry Number:
InChI: InChI=1S/C52H84O22/c1-47(2)29-9-12-50(5)30(8-7-23-24-15-48(3,21-55)13-14-52(24,22-56)31(58)16-51(23,50)6)49(29,4)11-10-32(47)72-45-41(74-44-40(66)37(63)34(60)26(17-53)69-44)36(62)28(20-68-45)71-46-42(38(64)35(61)27(18-54)70-46)73-43-39(65)33(59)25(57)19-67-43/h7,21,24-46,53-54,56-66H,8-20,22H2,1-6H3/t24-,25+,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,48-,49-,50+,51+,52+/m0/s1
InChIKey: InChIKey=FWUBJULUZZNJHQ-DRMKFUMISA-N
Formula: C52H84O22
Molecular Weight: 1061.212198
Exact Mass: 1060.545424
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Lavaud, C., Massiot, G., Barrera, J.B., Moretti, C., Lemenolivier, L. Phytochemistry (1994) 37, 1671-6
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) | 37.8 |
| 2 (CH2) | 27.1 |
| 3 (CH) | 91.3 |
| 4 (C) | 40 |
| 5 (CH) | 57 |
| 6 (CH2) | 19.3 |
| 7 (CH2) | 34 |
| 8 (C) | 41.2 |
| 9 (CH) | 44 |
| 10 (C) | 35.3 |
| 11 (CH2) | 24.5 |
| 12 (CH) | 124.7 |
| 13 (C) | 144.5 |
| 14 (C) | 42.8 |
| 15 (CH2) | 35.2 |
| 16 (CH) | 71.6 |
| 17 (C) | 40.5 |
| 18 (CH) | 44.9 |
| 19 (CH2) | 30.7 |
| 20 (C) | 49 |
| 21 (CH2) | 30.2 |
| 22 (CH2) | 28.5 |
| 23 (CH3) | 28.5 |
| 24 (CH3) | 16.3 |
| 25 (CH3) | 16.9 |
| 26 (CH3) | 16.9 |
| 27 (CH3) | 27.9 |
| 28 (CH2) | 62.8 |
| 29 (CH3) | 24.5 |
| 30 (CH) | 209.5 |
| 1' (CH) | 105.6 |
| 2' (CH) | 79.5 |
| 3' (CH) | 74.3 |
| 4' (CH) | 80.1 |
| 5' (CH2) | 65.7 |
| 1'' (CH) | 104.8 |
| 2'' (CH) | 85.1 |
| 3'' (CH) | 77.6 |
| 4'' (CH) | 71 |
| 5'' (CH) | 78.8 |
| 6'' (CH2) | 63.3 |
| 1''' (CH) | 107.3 |
| 2''' (CH) | 75.9 |
| 3''' (CH) | 78 |
| 4''' (CH) | 71.1 |
| 5''' (CH) | 67.4 |
| 6''' (CH2) | 104.4 |
| 1'''' (CH) | 76 |
| 2'''' (CH) | 77.9 |
| 3'''' (CH) | 72 |
| 4'''' (CH) | 77.9 |
| 5'''' (CH2) | 62.6 |
