Spektraris NMR
2'',3''-Dihydroisocryptomerin
Common Name: 2'',3''-Dihydroisocryptomerin
Synonyms: 4H-1-Benzopyran-4-one, 6-[4-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)phenoxy]-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-, (S)- (9CI)
CAS Registry Number: 168029-93-4
InChI:
InChIKey:
Formula: C31H22O10
Molecular Weight: 554.5
Exact Mass: 554.1213
NMR Solvent: 500 (1H), 125 (13C)
MHz: acetone-d6
Calibration: not indicated
NMR references: Guodong, Z. (2006). Natural Products from Selaginella. M.S. Dissertation, National University of Singapore.
Silva, G., Chai, H., Gupta, M., Farnsworth, N., Cordell, G., Pezzuto, J., Beecher, C., Kinghorn, A. (1995). Cytotoxic Biflavonoids from Selaginella willdenowii. Phytochemistry 40, 129-134.
Species: Selaginella willdenowii - Guodong, Z. (2006). Natural Products from Selaginella. M.S. Dissertation, National University of Singapore.
Notes: 1H NMR also recorded with DMSO-d6 as solvent; see reference for data.
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 3 | 6.68 | s | |
| 6 | 6.26 | d | 1.9 |
| 8 | 6.54 | d | 2.3 |
| 2', 6' | 8 | d | 8.8 |
| 3', 5' | 7.05 | d | 9.3 |
| 2" | 5.58 | dd | 2.8, 13 |
| 3" | 3.25 | dd | 12.9, 17.1 |
| 3'' | 2.77 | dd | 3, 17 |
| 8" | 6.37 | s | |
| 2''', 6''' | 7.44 | d | 8.4 |
| 3''', 5''' | 6.93 | d | 8.8 |
| 5"-OCH3 | 3.88 | s | |
| 5-OH | 12.94 | s | |
| 5"-OH | 12.1 | s |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 2 | 165.3 |
| 3 | 105.6 |
| 4 | 183.8 |
| 5 | 164.1 |
| 6 | 100.5 |
| 7 | 165.8 |
| 8 | 95.5 |
| 9 | 159.6 |
| 10 | 106.2 |
| 1' | 125 |
| 2' | 129.8 |
| 3' | 116.9 |
| 4' | 163.3 |
| 5' | 116.9 |
| 6' | 129.8 |
| 2" | 81.2 |
| 3" | 44.1 |
| 4" | 199 |
| 5" | 162.5 |
| 6" | 126.3 |
| 7" | 162.9 |
| 8" | 93.7 |
| 9" | 155.5 |
| 10" | 104.4 |
| 1''' | 131.1 |
| 2''' | 129.7 |
| 3''' | 117 |
| 4''' | 159.4 |
| 5''' | 117 |
| 6''' | 129.7 |
| 7"-OCH3 | 57.7 |
