Spektraris NMR
Messagenin
Common Name: Messagenin
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H48O3/c1-18(31)19-9-14-29(17-30)16-15-27(5)20(24(19)29)7-8-22-26(4)12-11-23(32)25(2,3)21(26)10-13-28(22,27)6/h19-24,30,32H,7-17H2,1-6H3/t19-,20+,21-,22+,23-,24+,26-,27+,28+,29+/m0/s1
InChIKey: InChIKey=BSALBDFYJLSIOZ-UGWIBKDRSA-N
Formula: C29H48O3
Molecular Weight: 444.690712
Exact Mass: 444.360345
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Macias, F.A., Simonet, A.M., Esteban, M.D. Phytochemistry (1994) 36, 1369-79
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Lupanes; 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) | 38.6 |
| 2 (CH2) | 27.3 |
| 3 (CH) | 78.8 |
| 4 (C) | 38.8 |
| 5 (CH) | 55.1 |
| 6 (CH2) | 18.2 |
| 7 (CH2) | 34.1 |
| 8 (C) | 40.7 |
| 9 (CH) | 50.2 |
| 10 (C) | 37.1 |
| 11 (CH2) | 20.8 |
| 12 (CH2) | 27.2 |
| 13 (CH) | 36.2 |
| 14 (C) | 42.5 |
| 15 (CH2) | 26.9 |
| 16 (CH2) | 28.8 |
| 17 (C) | 47.8 |
| 18 (CH) | 49.6 |
| 19 (CH) | 52 |
| 20 (C) | 213.5 |
| 21 (CH2) | 27.6 |
| 22 (CH2) | 33.9 |
| 23 (CH3) | 27.9 |
| 24 (CH3) | 15.4 |
| 25 (CH3) | 16 |
| 26 (CH3) | 15.9 |
| 27 (CH3) | 14.6 |
| 28 (CH2) | 60.5 |
| 30 (CH3) | 29.4 |
