Spektraris NMR
Embelinone
Common Name: Embelinone
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H46O3/c1-24(2)14-15-29-18-33-30(21(29)16-24)13-9-20-26(5)11-10-22(31)25(3,4)19(26)8-12-27(20,6)28(30,7)17-23(29)32/h19-21H,8-18H2,1-7H3/t19-,20+,21+,26-,27+,28-,29+,30-/m0/s1
InChIKey: InChIKey=LFGMPZUAVBUIDP-FMBAYFKISA-N
Formula: C30H46O3
Molecular Weight: 454.685566
Exact Mass: 454.344695
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Machocho A.K., Kiprono P.C., Grinberg S., Bittner S. Phytochemistry (2003) 62, 573-7
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) | 39.7 |
| 2 (CH2) | 34.1 |
| 3 (C) | 217.7 |
| 4 (C) | 47.4 |
| 5 (CH) | 54.8 |
| 6 (CH2) | 18.9 |
| 7 (CH2) | 31.6 |
| 8 (C) | 42.5 |
| 9 (CH) | 49.2 |
| 10 (C) | 36.6 |
| 11 (CH2) | 18.9 |
| 12 (CH2) | 32.9 |
| 13 (C) | 86.1 |
| 14 (C) | 49.7 |
| 15 (CH2) | 45.3 |
| 16 (C) | 213.3 |
| 17 (C) | 56 |
| 18 (CH) | 54.4 |
| 19 (CH2) | 39.9 |
| 20 (C) | 31.7 |
| 21 (CH2) | 35.1 |
| 22 (CH2) | 34.7 |
| 23 (CH3) | 26.4 |
| 24 (CH3) | 21 |
| 25 (CH3) | 15.6 |
| 26 (CH3) | 18.1 |
| 27 (CH3) | 21.4 |
| 28 (CH2) | 75.1 |
| 29 (CH3) | 33.2 |
| 30 (CH3) | 23.5 |
