Spektraris NMR
4alpha-(3,4-Dihydroxy-1-butenyl)-3,5,5-trimethyl-2-cyclohexene-1-one
Common Name: 4alpha-(3,4-Dihydroxy-1-butenyl)-3,5,5-trimethyl-2-cyclohexene-1-one
Synonyms: 4alpha-(3,4-Dihydroxy-1-butenyl)-3,5,5-trimethyl-2-cyclohexene-1-one
CAS Registry Number:
InChI: InChI=1S/C13H20O3/c1-9-6-11(16)7-13(2,3)12(9)5-4-10(15)8-14/h4-6,10,12,14-15H,7-8H2,1-3H3/b5-4+/t10?,12-/m0/s1
InChIKey: InChIKey=QNFGCJUWVHQNGF-ADPYTCEQSA-N
Formula: C13H20O3
Molecular Weight: 224.296597
Exact Mass: 224.141245
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Grege, H., Pache, T., Brem, B., Bacher, M., Hofer, O. Phytochemistry (2001) 57, 57-64
Species:
Notes: Family : Terpenoids, Type : Miscellanea, Group : Megastigmanes; 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 (C) | 36.1 |
| 2 (CH2) | 47.5 |
| 3 (C) | 199 |
| 4 (CH) | 126.1 |
| 5 (C) | 161.3 |
| 6 (CH) | 55.7 |
| 7 (CH) | 129.8 |
| 8 (CH) | 132.8 |
| 9 (CH) | 72.5 |
| 10 (CH2) | 66.6 |
| 11 (CH3) | 27.2 |
| 12 (CH3) | 27.9 |
| 13 (CH3) | 23.5 |
