(2S,2''S)-2,2",3,3"-Tetrahydrorobustaflavone 7,4',7"-trimethyl ether

(2S,2''S)-2,2",3,3"-Tetrahydrorobustaflavone 7,4',7"-trimethyl ether

Common Name: (2S,2''S)-2,2",3,3"-Tetrahydrorobustaflavone 7,4',7"-trimethyl ether

Synonyms: 4H-​1-​Benzopyran-​4-​one, 6-​[5-​[(2S)​-​3,​4-​dihydro-​5-​hydroxy-​7-​methoxy-​4-​oxo-​2H-​1-​benzopyran-​2-​yl]​-​2-​methoxyphenyl]​-​2,​3-​dihydro-​5-​hydroxy-​2-​(4-​hydroxyphenyl)​-​7-​methoxy-​, (2S)​-

CAS Registry Number: 1092684-14-4

InChI:

InChIKey:

Formula: C33H28O10

Molecular Weight: 584.577

Exact Mass: 584.1682

NMR Solvent: CDCl3

MHz: 400 (1H), 100 (13C)

Calibration: TMS

NMR references: Lee, N., Min, H., Lee, J., Nam, J., Lee, Y., Han, A., Wiryawan, A., Suprapto, W., Lee, S., Seo, E. (2008). Identification of a New Cytotoxic Biflavanone from Selaginella doederleinii. Chem. Pharm. Bull. 56, 1360-1361.

Species: Selaginella doederleinii - Lee, N., Min, H., Lee, J., Nam, J., Lee, Y., Han, A., Wiryawan, A., Suprapto, W., Lee, S., Seo, E. (2008). Identification of a New Cytotoxic Biflavanone from Selaginella doederleinii. Chem. Pharm. Bull. 56, 1360-1361.

Notes:

Proton NMR Peaks

Position PPM Peak Type J (Hz)
2 5.43 dd 13, 2.6
3a 3.17 dd 17, 13
3b 2.79 dd 17, 2.6
5-OH 12.04
6 6.06 d 2.6
7-OCH3 3.8 s
8 6.05 d 2.6
2' 7.28 d 2.6
4'-OCH3 3.81 s
5' 7.04 d 8.6
6' 7.44 dd 8.6, 2.6
2" 5.41 dd 13, 2.6
3"a 3.12 dd 17, 2.6
3"b 2.85 dd 17, 2.6
5"-OH 12.1
2''', 6''' 7.36 d 8.2
3''', 5''' 6.9 d 8.2
7"-OCH3 3.75 s
8" 6.18 s

Carbon NMR Peaks

Position PPM
2 79.1
3 43.4
4 196.1
5 164.2
6 95.1
7 170
7-OCH3 56
8 94.3
9 163.1
10 103.2
1' 130
2' 130.8
3' 121.9
4' 158.2
4'-OCH3 56.1
5' 111.4
6' 127.2
2" 79.3
2", 3" 43.2
4" 196.3
5" 160.5
6" 107.5
7" 165.4
7"-OCH3 55.7
8" 91.4
9" 163
10" 103
1''' 130.6
2''', 6''' 128
3''', 5''' 115.8
4''' 156.3