Spektraris NMR
9,9'-Di-O-(E)-feruloylsecoisolariciresinol
Common Name: 9,9'-Di-O-(E)-feruloylsecoisolariciresinol
Synonyms: 9,9'-Di-O-(E)-feruloylsecoisolariciresinol
CAS Registry Number:
InChI: InChI=1S/C40H42O12/c1-47-35-19-25(5-11-31(35)41)9-15-39(45)51-23-29(17-27-7-13-33(43)37(21-27)49-3)30(18-28-8-14-34(44)38(22-28)50-4)24-52-40(46)16-10-26-6-12-32(42)36(20-26)48-2/h5-16,19-22,29-30,41-44H,17-18,23-24H2,1-4H3/b15-9+,16-10+/t29-,30-/m0/s1
InChIKey: InChIKey=MOFDLYLEJWQRHD-KYHQCPCQSA-N
Formula: C40H42O12
Molecular Weight: 714.755807
Exact Mass: 714.267627
NMR Solvent: M+C
MHz:
Calibration:
NMR references: 13C - Moon, S.S., Rahman, A.A., Kim, J.Y., Kee, S.H. Bioorg Med Chem (2008) 16, 7264-9
Species:
Notes: Family : Lignans, Type : Lignans, Group : Dibenzylbutanes; 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) | 131.3 |
| 2 (CH) | 111.7 |
| 3 (C) | 146.9 |
| 4 (C) | 143.9 |
| 5 (CH) | 114.5 |
| 6 (CH) | 121.5 |
| 7 (CH2) | 35.3 |
| 8 (CH) | 40.2 |
| 9 (CH2) | 64.6 |
| 1' (C) | 131.3 |
| 2' (CH) | 111.7 |
| 3' (C) | 146.9 |
| 4' (C) | 143.9 |
| 5' (CH) | 114.5 |
| 6' (CH) | 121.5 |
| 7' (CH2) | 35.3 |
| 8' (CH) | 40.2 |
| 9' (CH2) | 64.6 |
| 3a (CH3) | 55.7 |
| 9a (C) | 167.5 |
| 9b (CH) | 114.5 |
| 9c (CH) | 145.4 |
| 9d (C) | 126.3 |
| 9e (CH) | 110 |
| 9f (C) | 148.5 |
| 9g (C) | 147.4 |
| 9h (CH) | 115.1 |
| 9i (CH) | 122.9 |
| 9fa (CH3) | 55.7 |
| 3'a (CH3) | 55.9 |
| 9'a (C) | 167.5 |
| 9'b (CH) | 114.5 |
| 9'c (CH) | 145.4 |
| 9'd (C) | 126.3 |
| 9'e (CH) | 110 |
| 9'f (C) | 148.5 |
| 9'g (C) | 147.4 |
| 9'h (CH) | 115.1 |
| 9'i (CH) | 122.9 |
| 9'j (CH3) | 55.9 |
