Spektraris NMR
3beta-[6-O-(6-O-beta-D-Xylopyranosyl-beta-D-glucopyranosyl)-beta-D-glucopyranosyloxy]oleana-12-ene-28-oic acid beta-D-glucopyranosyl ester
![3beta-[6-O-(6-O-beta-D-Xylopyranosyl-beta-D-glucopyranosyl)-beta-D-glucopyranosyloxy]oleana-12-ene-28-oic acid beta-D-glucopyranosyl ester](/nmr/static/nmr/svg/3593.svg)
Common Name: 3beta-[6-O-(6-O-beta-D-Xylopyranosyl-beta-D-glucopyranosyl)-beta-D-glucopyranosyloxy]oleana-12-ene-28-oic acid beta-D-glucopyranosyl ester
Synonyms: 3beta-[6-O-(6-O-beta-D-Xylopyranosyl-beta-D-glucopyranosyl)-beta-D-glucopyranosyloxy]oleana-12-ene-28-oic acid beta-D-glucopyranosyl ester
CAS Registry Number:
InChI: InChI=1S/C53H86O22/c1-48(2)14-16-53(47(67)75-46-42(66)36(60)33(57)26(19-54)71-46)17-15-51(6)23(24(53)18-48)8-9-30-50(5)12-11-31(49(3,4)29(50)10-13-52(30,51)7)74-45-41(65)38(62)35(59)28(73-45)22-70-44-40(64)37(61)34(58)27(72-44)21-69-43-39(63)32(56)25(55)20-68-43/h8,24-46,54-66H,9-22H2,1-7H3/t24-,25+,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40+,41+,42+,43-,44+,45-,46-,50-,51+,52+,53-/m0/s1
InChIKey: InChIKey=BEXDGRJTUXVAIT-OABPOYRQSA-N
Formula: C53H86O22
Molecular Weight: 1075.238816
Exact Mass: 1074.561074
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Ye, W.C., Zhang, Q.W., Liu, X., Che, C.T., Zhao, S.X. Phytochemistry (2000) 53, 893-9
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) | 26.7 |
| 3 (CH) | 89 |
| 4 (C) | 39.5 |
| 5 (CH) | 55.8 |
| 6 (CH2) | 18.5 |
| 7 (CH2) | 33.1 |
| 8 (C) | 39.9 |
| 9 (CH) | 48 |
| 10 (C) | 37 |
| 11 (CH2) | 23.8 |
| 12 (CH) | 123 |
| 13 (C) | 144 |
| 14 (C) | 42.1 |
| 15 (CH2) | 28.2 |
| 16 (CH2) | 23.4 |
| 17 (C) | 47 |
| 18 (CH) | 41.7 |
| 19 (CH2) | 46.2 |
| 20 (C) | 30.8 |
| 21 (CH2) | 34 |
| 22 (CH2) | 32.5 |
| 23 (CH3) | 28.2 |
| 24 (CH3) | 17 |
| 25 (CH3) | 15.6 |
| 26 (CH3) | 17.5 |
| 27 (CH3) | 26.4 |
| 28 (C) | 176.5 |
| 29 (CH3) | 33.2 |
| 30 (CH3) | 23.7 |
| 1' (CH) | 107 |
| 2' (CH) | 75 |
| 3' (CH) | 78.3 |
| 4' (CH) | 71.5 |
| 5' (CH) | 77 |
| 6' (CH2) | 70.4 |
| 1'' (CH) | 105.4 |
| 2'' (CH) | 75.6 |
| 3'' (CH) | 78.5 |
| 4'' (CH) | 71.6 |
| 5'' (CH) | 76.9 |
| 6'' (CH2) | 69.8 |
| 1''' (CH) | 106 |
| 2''' (CH) | 74.9 |
| 3''' (CH) | 78.1 |
| 4''' (CH) | 71.1 |
| 5''' (CH2) | 67.1 |
| 1'''' (CH) | 95.8 |
| 2'''' (CH) | 74.1 |
| 3'''' (CH) | 78.9 |
| 4'''' (CH) | 71.1 |
| 5'''' (CH) | 79.3 |
| 6'''' (CH2) | 62.2 |
