Spektraris NMR
3-epi_Hederagenin methyl ester
Common Name: 3-epi_Hederagenin methyl ester
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H50O4/c1-26(2)14-16-31(25(34)35-7)17-15-29(5)20(21(31)18-26)8-9-23-27(3)12-11-24(33)28(4,19-32)22(27)10-13-30(23,29)6/h8,21-24,32-33H,9-19H2,1-7H3/t21-,22+,23+,24+,27-,28-,29-,30+,31-/m0/s1
InChIKey: InChIKey=PLMKQQMDOMTZGG-RFUNKSMBSA-N
Formula: C31H50O4
Molecular Weight: 486.72747
Exact Mass: 486.37091
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Miyakoshi, M., Ida, Y., Isoda, S., Shoji, J. Phytochemistry (1993) 33, 891-5
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) | 33.3 |
| 2 (CH2) | 26.4 |
| 3 (CH) | 75.6 |
| 4 (C) | 43.5 |
| 5 (CH) | 40.6 |
| 6 (CH2) | 18.3 |
| 7 (CH2) | 33.1 |
| 8 (C) | 39.7 |
| 9 (CH) | 47.9 |
| 10 (C) | 37.2 |
| 11 (CH2) | 23.3 |
| 12 (CH) | 122.8 |
| 13 (C) | 144.1 |
| 14 (C) | 41.7 |
| 15 (CH2) | 27.9 |
| 16 (CH2) | 23.7 |
| 17 (C) | 46.8 |
| 18 (CH) | 42 |
| 19 (CH2) | 46 |
| 20 (C) | 30.7 |
| 21 (CH2) | 33.9 |
| 22 (CH2) | 33.1 |
| 23 (CH2) | 71.2 |
| 24 (CH3) | 18.1 |
| 25 (CH3) | 15.7 |
| 26 (CH3) | 17.2 |
| 27 (CH3) | 26 |
| 28 (C) | 177.9 |
| 29 (CH3) | 32.7 |
| 30 (CH3) | 23.6 |
| 28a (CH3) | 51.5 |
