Spektraris NMR
3-Acetylvarodiol
Common Name: 3-Acetylvarodiol
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C22H36O4/c1-8-21(6)17(24)13-16-20(5)11-10-18(25-14(2)23)19(3,4)15(20)9-12-22(16,7)26-21/h8,15-18,24H,1,9-13H2,2-7H3/t15-,16+,17-,18-,20-,21+,22+/m1/s1
InChIKey: InChIKey=RQAKPAGNCKWNAV-LMIIEUPDSA-N
Formula: C22H36O4
Molecular Weight: 364.519677
Exact Mass: 364.26136
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Garcia-Granados, A., Jimenez, M.B., Martinez, A., Parra, A., Rivas, F., Arias, J.M. Phytochemistry (1994) 37, 741-7
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Labdanes; 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) | 37 |
| 2 (CH2) | 23.8 |
| 3 (CH) | 80.7 |
| 4 (C) | 37.8 |
| 5 (CH) | 55.5 |
| 6 (CH2) | 19.5 |
| 7 (CH2) | 42.6 |
| 8 (C) | 76 |
| 9 (CH) | 49.5 |
| 10 (C) | 36.1 |
| 11 (CH2) | 23.5 |
| 12 (CH) | 69 |
| 13 (C) | 76.3 |
| 14 (CH) | 147.2 |
| 15 (CH2) | 110.7 |
| 16 (CH3) | 26.9 |
| 17 (CH3) | 24.3 |
| 18 (CH3) | 28 |
| 19 (CH3) | 16.3 |
| 20 (CH3) | 16 |
| 3a (C) | 171 |
| 3b (CH3) | 21.3 |
