Spektraris NMR
Bartramiaflavone tautomer II
Common Name: Bartramiaflavone tautomer II
Synonyms: 19,17-Ethanylylidene-8,12-metheno-5H-tribenz[b,d,n]oxacyclohexadecin-5,7,23(6H)-trione, 1,2,9,11,13,14,20,22,25-nonahydroxy- (9CI)
CAS Registry Number: 135117-93-0
InChI:
InChIKey:
Formula: C30H18O13
Molecular Weight: 586.46
Exact Mass: 586.0747
NMR Solvent: DMSO-d6
MHz: 400 (1H), 100 (13C)
Calibration: not indicated
NMR references: Seeger, T., Geiger, H., Zinsmeister, H. (1991). Bartramiaflavone, A Macrocyclic Biflavonoid from the Moss Bartramia pomiformis. Phytochemistry 30, 1653-1656.
Species: Bartramia pomiformis - Seeger, T., Geiger, H., Zinsmeister, H. (1991). Bartramiaflavone, A Macrocyclic Biflavonoid from the Moss Bartramia pomiformis. Phytochemistry 30, 1653-1656.
Notes: Bartramiaflavone exists as a pair of tautomers. Atom numbering scheme here follows that given in Seeger et al.; we have added labels to the structure for the reader's clarification.
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 3a | 3.4 | d | 15 |
| 3b | 5.38 | d | 15 |
| 5-OH | 12.86 | s | |
| 6 | 5.9 | s | |
| 5' | 6.84 | d | 8 |
| 6' | 7.4 | d | 8 |
| 3" | 6.32 | s | |
| 5"-OH | 12.99 | s | |
| 6" | 5.78 | s | |
| 5''' | 6.65 | d | 8 |
| 6''' | 6.8 | d | 8 |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 2 | 200 |
| 3 | 55.3 |
| 4 | 195.2 |
| 5 | 162.2 |
| 6 | 95 |
| 7 | 165.3 |
| 8 | 105.1 |
| 9 | 149.3 |
| 10 | 100.5 |
| 1' | 132.1 |
| 2' | 120.9 |
| 3' | 144.7 |
| 4' | 145.8 |
| 5' | 114.5 |
| 6' | 122.5 |
| 2" | 168.4 |
| 3" | 109 |
| 4" | 182.3 |
| 5" | 160 |
| 6" | 98.5 |
| 7" | 162.6 |
| 8" | 104.1 |
| 9" | 155.1 |
| 10" | 103.7 |
| 1''' | 127.1 |
| 2''' | 118.3 |
| 3''' | 144.4 |
| 4''' | 147 |
| 5''' | 113.6 |
| 6''' | 117.4 |
