Spektraris NMR
(7'R,8'S,8S)-2'-Hydroxy-3,4:4',5'-bis-(methylenedioxy)-7-oxo-2,7'-cyclolignan
Common Name: (7'R,8'S,8S)-2'-Hydroxy-3,4:4',5'-bis-(methylenedioxy)-7-oxo-2,7'-cyclolignan
Synonyms: (7'R,8'S,8S)-2'-Hydroxy-3,4:4',5'-bis-(methylenedioxy)-7-oxo-2,7'-cyclolignan
CAS Registry Number:
InChI: InChI=1S/C20H18O6/c1-9-10(2)19(22)11-3-4-14-20(26-8-23-14)18(11)17(9)12-5-15-16(6-13(12)21)25-7-24-15/h3-6,9-10,17,21H,7-8H2,1-2H3/t9-,10-,17-/m0/s1
InChIKey: InChIKey=IWVMYNUBGFIYHI-YMNVWFMLSA-N
Formula: C20H18O6
Molecular Weight: 354.354081
Exact Mass: 354.110338
NMR Solvent: CD3COCD3
MHz:
Calibration:
NMR references: 13C - Rezende K.R., Kato M.J. Phytochemistry (2002) 61, 427-32
Species:
Notes: Family : Lignans, Type : Lignans, Group : Cyclolignans; 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) | 129 |
| 2 (C) | 129 |
| 3 (C) | 147.8 |
| 4 (C) | 152.5 |
| 5 (CH) | 107.7 |
| 6 (CH) | 123.1 |
| 7 (C) | 198.5 |
| 8 (CH) | 48.3 |
| 9 (CH3) | 13.1 |
| 1' (C) | 122.7 |
| 2' (C) | 150.8 |
| 3' (CH) | 98.1 |
| 4' (C) | 145.9 |
| 5' (C) | 141.5 |
| 6' (CH) | 109 |
| 7' (CH) | 42.6 |
| 8' (CH) | 43.2 |
| 9' (CH3) | 17.9 |
| 3a (CH2) | 101.7 |
| 4'a (CH2) | 101 |
