Spektraris NMR
Trimethylsqualene
Common Name: Trimethylsqualene
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C33H56/c1-25(2)30(8)21-19-29(7)18-14-17-27(5)15-12-13-16-28(6)20-22-32(10)33(11)24-23-31(9)26(3)4/h15-16,18,30-32H,1,3,11-14,17,19-24H2,2,4-10H3/b27-15+,28-16+,29-18+
InChIKey: InChIKey=DWXPRZBZUFAOIQ-YTMVTMPHSA-N
Formula: C33H56
Molecular Weight: 452.798967
Exact Mass: 452.438202
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) | 109.6 |
| 2 (C) | 150.1 |
| 3 (CH) | 41.1 |
| 4 (CH2) | 33.5 |
| 5 (CH2) | 31.7 |
| 6 (C) | 155 |
| 7 (CH) | 39.7 |
| 8 (CH2) | 34.1 |
| 9 (CH2) | 37.6 |
| 10 (C) | 135.5 |
| 11 (CH) | 124.2 |
| 12 (CH2) | 28.4 |
| 13 (CH2) | 28.4 |
| 14 (CH) | 124.4 |
| 15 (C) | 135.3 |
| 16 (CH2) | 39.9 |
| 17 (CH2) | 26.7 |
| 18 (CH) | 124.1 |
| 19 (C) | 135.2 |
| 20 (CH2) | 37.6 |
| 21 (CH2) | 33.4 |
| 22 (CH) | 40.8 |
| 23 (C) | 150.3 |
| 24 (CH2) | 109.5 |
| 25 (CH3) | 19 |
| 26 (CH2) | 107.4 |
| 27 (CH3) | 16.1 |
| 28 (CH3) | 16.1 |
| 29 (CH3) | 16.1 |
| 30 (CH3) | 19 |
| 3a (CH3) | 19.9 |
| 7a (CH3) | 20.3 |
| 22a (CH3) | 19.8 |
