(3S)-6-(3-Phenyl-5-acetoxy-6-methoxy benzo[b]furan-2-ylmethyl)-vestitol-triacetate

(3S)-6-(3-Phenyl-5-acetoxy-6-methoxy benzo[b]furan-2-ylmethyl)-vestitol-triacetate

Common Name: (3S)-6-(3-Phenyl-5-acetoxy-6-methoxy benzo[b]furan-2-ylmethyl)-vestitol-triacetate

Synonyms: (3S)-6-(3-Phenyl-5-acetoxy-6-methoxy benzo[b]furan-2-ylmethyl)-vestitol-triacetate

CAS Registry Number:

InChI: InChI=1S/C38H34O10/c1-21(39)45-32-18-31-25(14-27(20-44-31)29-12-11-28(42-4)16-33(29)46-22(2)40)13-26(32)15-37-38(24-9-7-6-8-10-24)30-17-36(47-23(3)41)35(43-5)19-34(30)48-37/h6-13,16-19,27H,14-15,20H2,1-5H3/t27-/m1/s1

InChIKey: InChIKey=KEGSFLLLCSVPJK-HHHXNRCGSA-N

Formula: C38H34O10

Molecular Weight: 650.671999

Exact Mass: 650.215197

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Bekker, M., Malan, E., Steenkamp, J.A., Brandt, E.V. Phytochemistry (2002) 59, 415-8

Species:

Notes: Family : Flavonoids, Type : Isoflavonoids, Group : Isoflavanes; 13 C Spectrum from Naproc 13: José Luis López-Pérez, Roberto Therón, Esther del Olmo, David Díaz: NAPROC-13: a database for the dereplication of natural product mixtures in bioassay-guided protocols. Bioinformatics 23(23):3256-3257 (2007)

Carbon NMR Peaks

Position PPM
2 (CH2) 70.86
3 (CH) 30.1
4 (CH2) 27.22
5 (CH) 131.32
6 (C) 121.07
7 (C) 148.1
8 (CH) 110.99
9 (C) 153.93
10 (C) 120.55
1' (C) 112.97
2' (C) 137.13
3' (CH) 108.84
4' (C) 149.81
5' (CH) 125.19
6' (CH) 96.39
1'' (CH2) 27.22
2'' (C) 151.66
3'' (C) 118.48
4'' (CH) 113.4
5'' (C) 149.54
6'' (C) 159.55
7'' (CH) 127.78
8'' (C) 153.86
9'' (C) 121.38
1''' (C) 132.58
2''' (CH) 129.33
3''' (CH) 129.24
4''' (CH) 128.25
5''' (CH) 129.33
6''' (CH) 129.24
7a (C) 169.97
7b (CH3) 21.43
2'a (C) 169.74
2'b (CH3) 21.06
4'a (CH3) 56.73
5''a (C) 169.74
5''b (CH3) 20.98
6''a (CH3) 55.87