Spektraris NMR
Schimperinone
Common Name: Schimperinone
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H48O3/c1-25(2)14-15-30(18-31)20(16-25)19-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-28(22,6)29(19,7)17-24(30)33/h8,20-23,31-32H,9-18H2,1-7H3/t20-,21-,22+,23-,27-,28+,29+,30+/m0/s1
InChIKey: InChIKey=YJVMDLQSCPBESM-ZZAAMMQTSA-N
Formula: C30H48O3
Molecular Weight: 456.701448
Exact Mass: 456.360345
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) | 39.1 |
| 2 (CH2) | 27.8 |
| 3 (CH) | 79 |
| 4 (C) | 38.8 |
| 5 (CH) | 55.1 |
| 6 (CH2) | 17.8 |
| 7 (CH2) | 31.9 |
| 8 (C) | 41 |
| 9 (CH) | 48.3 |
| 10 (C) | 36.8 |
| 11 (CH2) | 24.3 |
| 12 (CH) | 122.4 |
| 13 (C) | 145.6 |
| 14 (C) | 47.8 |
| 15 (CH2) | 45.3 |
| 16 (C) | 213.2 |
| 17 (C) | 55.7 |
| 18 (CH) | 48.6 |
| 19 (CH2) | 46.3 |
| 20 (C) | 31.8 |
| 21 (CH2) | 35.5 |
| 22 (CH2) | 28.7 |
| 23 (CH3) | 27.8 |
| 24 (CH3) | 15.9 |
| 25 (CH3) | 15.8 |
| 26 (CH3) | 18.6 |
| 27 (CH3) | 28.6 |
| 28 (CH2) | 71.2 |
| 29 (CH3) | 33.4 |
| 30 (CH3) | 23.7 |
