Spektraris NMR
Methylsqualene
Common Name: Methylsqualene
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H52/c1-25(2)15-12-18-29(7)21-13-19-27(5)16-10-11-17-28(6)20-14-22-30(8)23-24-31(9)26(3)4/h15-17,21-22,31H,3,10-14,18-20,23-24H2,1-2,4-9H3/b27-16+,28-17+,29-21+,30-22+
InChIKey: InChIKey=ANCCRFGXJYBRIW-SKQHXPRYSA-N
Formula: C31H52
Molecular Weight: 424.745732
Exact Mass: 424.406902
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Achitouv, E., Metzger, P., Rager, M.N., Largeau, C. Phytochemistry (2004) 65, 3159-65
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Squalenes; 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) | 109.9 |
| 2 (C) | 150.3 |
| 3 (CH) | 40.8 |
| 4 (CH2) | 33.4 |
| 5 (CH2) | 37.6 |
| 6 (C) | 135 |
| 7 (CH) | 124.5 |
| 8 (CH2) | 26.9 |
| 9 (CH2) | 39.9 |
| 10 (C) | 135.2 |
| 11 (CH) | 124.4 |
| 12 (CH2) | 28.4 |
| 13 (CH2) | 28.4 |
| 14 (CH) | 124.4 |
| 15 (C) | 135.1 |
| 16 (CH2) | 39.8 |
| 17 (CH2) | 26.7 |
| 18 (CH) | 124.3 |
| 19 (C) | 135.3 |
| 20 (CH2) | 39.8 |
| 21 (CH2) | 26.7 |
| 22 (CH) | 124.5 |
| 23 (C) | 131.4 |
| 24 (CH3) | 17.8 |
| 25 (CH3) | 19 |
| 26 (CH3) | 16.1 |
| 27 (CH3) | 16.1 |
| 28 (CH3) | 16.1 |
| 29 (CH3) | 16.1 |
| 30 (CH3) | 25.8 |
| 3a (CH3) | 19.8 |
