Spektraris NMR
(11Z)-2alpha,3beta-Diacetoxy-8,14-secooleana-8,11,13-triene-28-oic acid methyl ester
Common Name: (11Z)-2alpha,3beta-Diacetoxy-8,14-secooleana-8,11,13-triene-28-oic acid methyl ester
Synonyms: (11Z)-2alpha,3beta-Diacetoxy-8,14-secooleana-8,11,13-triene-28-oic acid methyl ester
CAS Registry Number:
InChI: InChI=1S/C35H52O6/c1-21-15-16-35(31(38)39-10)18-17-32(5,6)19-27(35)25(21)12-13-26-22(2)11-14-29-33(7,8)30(41-24(4)37)28(40-23(3)36)20-34(26,29)9/h12-13,27-30H,11,14-20H2,1-10H3/b13-12-/t27-,28+,29-,30-,34+,35+/m0/s1
InChIKey: InChIKey=MALSLYQWZNTMFR-MQWYDEAGSA-N
Formula: C35H52O6
Molecular Weight: 568.785105
Exact Mass: 568.376389
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) | 40.7 |
| 2 (CH) | 70.9 |
| 3 (CH) | 80.7 |
| 4 (C) | 39.3 |
| 5 (CH) | 51.8 |
| 6 (CH2) | 18.6 |
| 7 (CH2) | 29.8 |
| 8 (C) | 133.5 |
| 9 (C) | 136.9 |
| 10 (C) | 39.6 |
| 11 (CH) | 127.2 |
| 12 (CH) | 133.3 |
| 13 (C) | 134.4 |
| 14 (C) | 128.1 |
| 15 (CH2) | 34.2 |
| 16 (CH2) | 22.7 |
| 17 (C) | 45.4 |
| 18 (CH) | 37 |
| 19 (CH2) | 43 |
| 20 (C) | 30.7 |
| 21 (CH2) | 34.2 |
| 22 (CH2) | 32.9 |
| 23 (CH3) | 28.5 |
| 24 (CH3) | 17.6 |
| 25 (CH3) | 22.7 |
| 26 (CH3) | 21 |
| 27 (CH3) | 20.7 |
| 28 (C) | 178.3 |
| 29 (CH3) | 33 |
| 30 (CH3) | 24.9 |
| 2a (C) | 170.6 |
| 2b (CH3) | 21.2 |
| 3a (C) | 170.9 |
| 3b (CH3) | 21.7 |
| 28a (CH3) | 51.8 |
