Spektraris NMR
4'-O-Acetyl-3-O-a-L-arabinopyranosyl hederagenin
Common Name: 4'-O-Acetyl-3-O-a-L-arabinopyranosyl hederagenin
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C37H58O9/c1-21(39)45-24-19-44-30(29(41)28(24)40)46-27-11-12-33(4)25(34(27,5)20-38)10-13-36(7)26(33)9-8-22-23-18-32(2,3)14-16-37(23,31(42)43)17-15-35(22,36)6/h8,23-30,38,40-41H,9-20H2,1-7H3,(H,42,43)/t23-,24-,25+,26+,27-,28-,29+,30-,33-,34-,35+,36+,37-/m0/s1
InChIKey: InChIKey=OZICUJMVENZDKS-JDEACCKASA-N
Formula: C37H58O9
Molecular Weight: 646.852436
Exact Mass: 646.408083
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Youkwan, J., Srisomphot, P., Sutthivaiyakit, S. J Nat Prod (2005) 68, 1006-9
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 |
| 2 (CH2) | 24.7 |
| 3 (CH) | 85.2 |
| 4 (C) | 42.4 |
| 5 (CH) | 48 |
| 6 (CH2) | 18 |
| 7 (CH2) | 32.3 |
| 8 (C) | 39.2 |
| 9 (CH) | 47.6 |
| 10 (C) | 36.7 |
| 11 (CH2) | 23.4 |
| 12 (CH) | 122.2 |
| 13 (C) | 143.8 |
| 14 (C) | 41.6 |
| 15 (CH2) | 27.6 |
| 16 (CH2) | 22.9 |
| 17 (C) | 46.4 |
| 18 (CH) | 41 |
| 19 (CH2) | 45.9 |
| 20 (C) | 30.6 |
| 21 (CH2) | 33.8 |
| 22 (CH2) | 32.4 |
| 23 (CH2) | 66.3 |
| 24 (CH3) | 12.4 |
| 25 (CH3) | 15.9 |
| 26 (CH3) | 16.9 |
| 27 (CH3) | 25.8 |
| 28 (C) | 181.6 |
| 29 (CH3) | 33 |
| 30 (CH3) | 23.5 |
| 1' (CH) | 104.4 |
| 2' (CH) | 72 |
| 3' (CH) | 71.7 |
| 4' (CH) | 70.7 |
| 5' (CH2) | 63.8 |
| 4'b (C) | 171.3 |
| 4'c (CH3) | 21 |
