Baeckein I

Baeckein I

Common Name: Baeckein I

Synonyms: 13a,​7a-​(Epoxy[1,​2]​benzeno)​-​4H,​8H-​furo[3,​2-​b:5,​4-​h']​bis[1]​benzopyran-​4,​8-​dione, 2-​[4-​(β-​D-​glucopyranosyloxy)​-​3-​hydroxyphenyl]​-​3,​5,​9,​11,​18,​19-​hexahydroxy-​6,​10-​dimethyl-​, (7aR,​13aR)​-

CAS Registry Number: 1579241-99-8

InChI:

InChIKey:

Formula: C38H30O19

Molecular Weight: 790.639

Exact Mass: 790.1381

NMR Solvent: DMSO-d6

MHz: 500 (1H), 125 (13C)

Calibration: TMS

NMR references: Jia, B., Zeng, X., Ren, F., Jia, L., Chen, X., Yang, J., Liu, H., Wang, Q. (2014). Baeckeins F-I, four novel C-methylated biflavonoids from the roots of Baeckea frutescens and their anti-inflammatory activities. Food Chem. 155, 31-37.

Species: Baeckea frutescens - Jia, B., Zeng, X., Ren, F., Jia, L., Chen, X., Yang, J., Liu, H., Wang, Q. (2014). Baeckeins F-I, four novel C-methylated biflavonoids from the roots of Baeckea frutescens and their anti-inflammatory activities. Food Chem. 155, 31-37.

Notes:

Proton NMR Peaks

Position PPM Peak Type J (Hz)
6-CH3 1.85 s
8 6.2 s
3' 6.68 s
6' 7.13 s
6''-CH3 2.04 s
2''' 7.5 d 8.7
5''' 8.12 d 2
6''' 8.03 dd 8.7, 2
glc-1 5.03 d 6.9
glc-2 3.46 m
glc-3 3.54 m
glc-4 3.32 m
glc-5 3.43 m
glc-6 3.61 dd 11.1, 5.1
glc-6 3.85 dd 11, 2

Carbon NMR Peaks

Position PPM
2 111.8
3 94
4 181.3
5 161.8
6 105.8
6-CH3 7
7 167.5
8 96.3
9 157
10 100.3
1' 115.2
2' 149.2
3' 98.8
4' 150.6
5' 142.3
6' 110.1
2'' 146.3
3'' 137.3
4'' 176.4
5'' 161.7
6'' 102.8
6''-CH3 7.3
7'' 160.4
8'' 103
9'' 148.6
10'' 105.2
1''' 125.4
2''' 116.4
3''' 146.8
4''' 147.5
5''' 115.5
6''' 119.6
glc-1 101.7
glc-2 73.5
glc-3 77.4
glc-4 70
glc-5 76
glc-6 61