[(2R,3S,4S,5R,6R)-6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

[(2R,3S,4S,5R,6R)-6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Common Name: [(2R,3S,4S,5R,6R)-6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Synonyms: [(2R,3S,4S,5R,6R)-6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

CAS Registry Number:

InChI: InChI=1S/C21H21NO10/c22-8-14(10-4-2-1-3-5-10)31-21-19(28)18(27)17(26)15(32-21)9-30-20(29)11-6-12(23)16(25)13(24)7-11/h1-7,14-15,17-19,21,23-28H,9H2/t14?,15-,17-,18+,19-,21-/m1/s1

InChIKey: InChIKey=BYILEHCAHZEAIX-VRKGAULQSA-N

Formula: C21H21N1O10

Molecular Weight: 447.393002

Exact Mass: 447.116546

NMR Solvent: A+W

MHz:

Calibration:

NMR references: 13C - Isaza, J.H., Ito, H., Yoshida, T. Phytochemistry (2001) 58, 321-7

Species:

Notes: Family : Aromatics, Type : Benzenes; 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
1 (C) 118.8
2 (CH) 68.2
3 (C) 134.4
4 (CH) 128.5
5 (CH) 129.8
6 (CH) 130.5
7 (CH) 129.8
8 (CH) 128.5
1' (CH) 101.9
2' (CH) 74.2
3' (CH) 77.4
4' (CH) 70.8
5' (CH) 75.3
6' (CH2) 64.3
1'' (C) 121.4
2'' (CH) 109.8
3'' (C) 146
4'' (C) 138.9
5'' (C) 146
6'' (CH) 109.8
7'' (C) 167.1