Spektraris NMR
(11Z)-3beta-Acetoxy-8,14-secooleana-8,11,13-triene-28-oic acid methyl ester
Common Name: (11Z)-3beta-Acetoxy-8,14-secooleana-8,11,13-triene-28-oic acid methyl ester
Synonyms: (11Z)-3beta-Acetoxy-8,14-secooleana-8,11,13-triene-28-oic acid methyl ester
CAS Registry Number:
InChI: InChI=1S/C33H50O4/c1-21-14-17-33(29(35)36-9)19-18-30(4,5)20-26(33)24(21)11-12-25-22(2)10-13-27-31(6,7)28(37-23(3)34)15-16-32(25,27)8/h11-12,26-28H,10,13-20H2,1-9H3/b12-11-/t26-,27-,28-,32+,33+/m0/s1
InChIKey: InChIKey=PIDUBMAKGBEMQH-FNEMPDRLSA-N
Formula: C33H50O4
Molecular Weight: 510.748942
Exact Mass: 510.37091
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Garcia-Granados, A., Lopez, P.E., Melguizo, E., Parra, A., Simeo, Y. Tetrahedron (2004) 60, 1491-503
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) | 35.5 |
| 2 (CH2) | 24.4 |
| 3 (CH) | 81 |
| 4 (C) | 37.9 |
| 5 (CH) | 50.6 |
| 6 (CH2) | 18.8 |
| 7 (CH2) | 29.8 |
| 8 (C) | 129.7 |
| 9 (C) | 137.8 |
| 10 (C) | 38.6 |
| 11 (CH) | 127.3 |
| 12 (CH) | 132.9 |
| 13 (C) | 134.5 |
| 14 (C) | 128 |
| 15 (CH2) | 34.1 |
| 16 (CH2) | 22.7 |
| 17 (C) | 45.4 |
| 18 (CH) | 37.1 |
| 19 (CH2) | 43.1 |
| 20 (C) | 30.8 |
| 21 (CH2) | 34.1 |
| 22 (CH2) | 32.9 |
| 23 (CH3) | 28.3 |
| 24 (CH3) | 16.7 |
| 25 (CH3) | 22 |
| 26 (CH3) | 21.5 |
| 27 (CH3) | 20.8 |
| 28 (C) | 178.4 |
| 29 (CH3) | 33 |
| 30 (CH3) | 25 |
| 3a (C) | 171.1 |
| 3b (CH3) | 21.4 |
| 28a (CH3) | 51.7 |
