Spektraris NMR
IsoVaginatin
Common Name: IsoVaginatin
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C20H30O4/c1-7-14(5)18(22)24-17-10-13(4)8-9-20(23)15(12(2)3)11-16(21)19(17,20)6/h7,10,12,15,17,23H,8-9,11H2,1-6H3/b14-7-/t15-,17-,19-,20+/m0/s1
InChIKey: InChIKey=IVSKJBHOJBAMEK-IZCOMYNVSA-N
Formula: C20H30O4
Molecular Weight: 334.45056
Exact Mass: 334.214409
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Schmiech, L., Uemura, D., Hofmann, T. J Agric Food Chem (2008) 56, 10252-60
Species:
Notes: Family : Terpenoids, Type : Sesquiterpenoids, Group : Daucanes; 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) | 82.5 |
| 2 (C) | 217.6 |
| 3 (CH2) | 38.1 |
| 4 (CH) | 50.7 |
| 5 (C) | 82.5 |
| 6 (CH2) | 37.2 |
| 7 (CH2) | 28.9 |
| 8 (C) | 146.2 |
| 9 (CH) | 119.7 |
| 10 (CH) | 75.8 |
| 11 (CH) | 26.3 |
| 12 (CH3) | 21 |
| 13 (CH3) | 24.4 |
| 14 (CH3) | 25.9 |
| 15 (CH3) | 18.4 |
| 10a (C) | 166.1 |
| 10b (C) | 127.1 |
| 10c (CH) | 139.1 |
| 10d (CH3) | 15.7 |
| 10ba (CH3) | 20.7 |
