Spektraris NMR
Trianguletin
Common Name: Trianguletin
Synonyms: 4H-1-Benzopyran-4-one, 8-[[2,4-dihydroxy-6-methoxy-5-methyl-3-(1-oxo-3- phenylpropyl)phenyl]methyl]-3,5,7-trihydroxy-2-(4- methoxyphenyl)-
CAS Registry Number: 152246-60-1
InChI:
InChIKey:
Formula: C34H30O10
Molecular Weight: 598.6
Exact Mass: 598.1839
NMR Solvent: acetone-d6
MHz: not indicated
Calibration: not indicated
NMR references: Iinuma, M., Tanaka, T., Suzuki, K., Lang, F. (1994). Two Biflavonoids in the Farinose Exudate of Pentagramma triangularis. Phytochemistry 35, 1043-1047.
Species: Pentagramma triangularis - Iinuma, M., Tanaka, T., Suzuki, K., Lang, F. (1994). Two Biflavonoids in the Farinose Exudate of Pentagramma triangularis. Phytochemistry 35, 1043-1047.
Notes: For 13C NMR data, carbons were assigned by aid of 13C-1H COSY and COLOC spectra.
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 6 | 6.33 | s | |
| 11 | 4.2 | s | |
| 2', 6' | 8.33 | d | 9 |
| 3', 5' | 7.12 | d | 9 |
| 2"-6" range | 7.18 | m | |
| 2"-6" range | 7.29 | ||
| 7" | 2.97 | t | 7 |
| 8" | 3.48 | t | 7 |
| 5'''-CH3 | 2.09 | s | |
| 5-OH | 12.28 | s | |
| 4'-OCH3 | 3.91 | s | |
| 4'''-OCH3 | 3.5 | s | |
| OH | 8.1 | s | |
| OH | 10.5 | s | |
| OH | 11.15 | br s |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 2 | 146.8 |
| 3 | 136.7 |
| 4 | 176.9 |
| 5 | 160.1 |
| 6 | 98.9 |
| 7 | 162.1 |
| 8 | 106.2 |
| 9 | 155.1 |
| 10 | 104.6 |
| 11 | 17.5 |
| 1' | 124.6 |
| 2', 6' | 130.7 |
| 3', 5' | 114.8 |
| 4' | 162.1 |
| 1" | 142.7 |
| 2", 6" | 129.2 |
| 3", 5" | 129.3 |
| 4" | 126.7 |
| 7" | 31.4 |
| 8" | 47.3 |
| 9" | 207.3 |
| 1''' | 108.9 |
| 2''' | 159.2 |
| 3''' | 112.8 |
| 4''' | 164.4 |
| 5''' | 110.5 |
| 6''' | 160.4 |
| 5'''-CH3 | 9.2 |
| 4'-OCH3 | 55.8 |
| 4'''-OCH3 | 61.1 |
