Spektraris NMR
Acacigenin-B
Common Name: Acacigenin-B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C40H60O7/c1-10-24-18-25(46-22-24)17-23(2)33(43)47-32-21-40(34(44)45)27(19-35(32,3)4)26-11-12-29-37(7)15-14-30(41)36(5,6)28(37)13-16-38(29,8)39(26,9)20-31(40)42/h10-11,17,25,27-32,41-42H,12-16,18-22H2,1-9H3,(H,44,45)/b23-17+,24-10-/t25?,27-,28-,29+,30-,31+,32-,37-,38+,39+,40+/m0/s1
InChIKey: InChIKey=IXVNNLCMQASQBL-ZNGROYSQSA-N
Formula: C40H60O7
Molecular Weight: 652.901716
Exact Mass: 652.433904
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Anjaneyulu A.S.R., Bapuji M., Row L.R., Sree A. Phytochemistry (1979) 18, 463
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) | 39.2 |
| 2 (CH2) | 27.6 |
| 3 (CH) | 78.4 |
| 4 (C) | 39.6 |
| 5 (CH) | 56.4 |
| 6 (CH2) | 18 |
| 7 (CH2) | 30.4 |
| 8 (C) | 40.2 |
| 9 (CH) | 48.4 |
| 10 (C) | 38 |
| 11 (CH2) | 24 |
| 12 (CH) | 121.6 |
| 13 (C) | 143.2 |
| 14 (C) | 42.2 |
| 15 (CH2) | 35.6 |
| 16 (CH) | 74.4 |
| 17 (C) | 51.2 |
| 18 (CH) | 40.8 |
| 19 (CH2) | 47.6 |
| 20 (C) | 30 |
| 21 (CH) | 79.4 |
| 22 (CH2) | 37.2 |
| 23 (CH3) | 28.2 |
| 24 (CH3) | 16.4 |
| 25 (CH3) | 14.3 |
| 26 (CH3) | 17.2 |
| 27 (CH3) | 27.6 |
| 28 (C) | 181 |
| 29 (CH3) | 34 |
| 30 (CH3) | 20.5 |
| 1' (C) | 174.5 |
| 2' (C) | 124 |
| 3' (CH) | 137.2 |
| 2'' (CH) | 79.2 |
| 3'' (CH2) | 19.2 |
| 4'' (C) | 143.2 |
| 5'' (CH2) | 66.6 |
| 2'a (CH3) | 20 |
| 4''a (CH) | 139.8 |
| 4''b (CH3) | 19.2 |
