Spektraris NMR
Tetrahydroxysqualene
Common Name: Tetrahydroxysqualene
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C35H60O2/c1-25(2)28(6)18-20-31(9)30(8)17-16-27(5)14-13-15-34-35(12,37-24-36-34)23-22-33(11)32(10)21-19-29(7)26(3)4/h14,28-30,33-34H,1,3,9-10,13,15-24H2,2,4-8,11-12H3/b27-14+/t28?,29?,30?,33?,34-,35-/m1/s1
InChIKey: InChIKey=SMFZVUHWLAWSJG-XQEFKBAMSA-N
Formula: C35H60O2
Molecular Weight: 512.851011
Exact Mass: 512.459331
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Metzger, P., Rager, M.N., Fosse, C. Phytochemistry (2008) 69, 2380-6
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) | 109.7 |
| 2 (C) | 150.1 |
| 3 (CH) | 41.2 |
| 4 (CH2) | 33.5 |
| 5 (CH2) | 31.6 |
| 6 (C) | 154.8 |
| 7 (CH) | 40.7 |
| 8 (CH2) | 29 |
| 9 (CH2) | 34 |
| 10 (C) | 82.2 |
| 11 (CH) | 84.7 |
| 12 (CH2) | 29 |
| 13 (CH2) | 26.1 |
| 14 (CH) | 123.5 |
| 15 (C) | 136.2 |
| 16 (CH2) | 37.6 |
| 17 (CH2) | 34.1 |
| 18 (CH) | 39.8 |
| 19 (C) | 154.6 |
| 20 (CH2) | 31.5 |
| 21 (CH2) | 33.4 |
| 22 (CH) | 41.1 |
| 23 (C) | 150.1 |
| 24 (CH2) | 109.6 |
| 25 (CH3) | 19 |
| 26 (CH2) | 107.7 |
| 27 (CH3) | 21.7 |
| 28 (CH3) | 16.2 |
| 29 (CH2) | 107.4 |
| 30 (CH3) | 19 |
| 1' (CH2) | 105.6 |
| 3a (CH3) | 19.9 |
| 7a (CH3) | 20.6 |
| 18a (CH3) | 20.3 |
| 22a (CH3) | 19.9 |
