Spektraris NMR
(11E)-3beta-Hydroxy-8,14-secooleana-8,11,13-triene-28-oic acid methyl ester
Common Name: (11E)-3beta-Hydroxy-8,14-secooleana-8,11,13-triene-28-oic acid methyl ester
Synonyms: (11E)-3beta-Hydroxy-8,14-secooleana-8,11,13-triene-28-oic acid methyl ester
CAS Registry Number:
InChI: InChI=1S/C31H48O3/c1-20-13-16-31(27(33)34-8)18-17-28(3,4)19-24(31)22(20)10-11-23-21(2)9-12-25-29(5,6)26(32)14-15-30(23,25)7/h10-11,24-26,32H,9,12-19H2,1-8H3/b11-10+/t24-,25-,26-,30+,31+/m0/s1
InChIKey: InChIKey=DMIJROGEXHZPRT-DPXXICHHSA-N
Formula: C31H48O3
Molecular Weight: 468.712184
Exact Mass: 468.360345
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) | 36.6 |
| 2 (CH2) | 28 |
| 3 (CH) | 79 |
| 4 (C) | 39 |
| 5 (CH) | 50.6 |
| 6 (CH2) | 18.7 |
| 7 (CH2) | 30.7 |
| 8 (C) | 126.8 |
| 9 (C) | 141.6 |
| 10 (C) | 38.1 |
| 11 (CH) | 123.2 |
| 12 (CH) | 131.3 |
| 13 (C) | 132.5 |
| 14 (C) | 129.5 |
| 15 (CH2) | 33.8 |
| 16 (CH2) | 22.5 |
| 17 (C) | 45.7 |
| 18 (CH) | 32.9 |
| 19 (CH2) | 42.2 |
| 20 (C) | 30.9 |
| 21 (CH2) | 34.2 |
| 22 (CH2) | 32.1 |
| 23 (CH3) | 28.1 |
| 24 (CH3) | 15.5 |
| 25 (CH3) | 20.4 |
| 26 (CH3) | 21.4 |
| 27 (CH3) | 19.1 |
| 28 (C) | 178.2 |
| 29 (CH3) | 33.3 |
| 30 (CH3) | 24.1 |
| 28a (CH3) | 51.7 |
