Methyl 4-O-comaroylquinate

Methyl 4-O-comaroylquinate

Common Name: Methyl 4-O-comaroylquinate

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C17H20O8/c1-24-16(22)17(23)8-12(19)15(13(20)9-17)25-14(21)7-4-10-2-5-11(18)6-3-10/h2-7,12-13,15,18-20,23H,8-9H2,1H3/b7-4+/t12-,13-,15-,17+/m1/s1

InChIKey: InChIKey=HDSDPFJFNJWIDZ-YKTSSCPESA-N

Formula: C17H20O8

Molecular Weight: 352.336565

Exact Mass: 352.115818

NMR Solvent: CD3COCD3

MHz:

Calibration:

NMR references: 13C - Wu, P.L., Hsu, Y.L., Zao, C.W., Damu, A.G., Wu, T.S. J Nat Prod (2005) 68, 1180-4

Species:

Notes: Family : Aromatics, Type : Phenyl-alkanoids, Group : Phenylpropanoids; 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) 127.3
2 (CH) 130.9
3 (CH) 116.7
4 (C) 160.9
5 (CH) 116.7
6 (CH) 130.9
7 (CH) 145.3
8 (CH) 116
9 (C) 167.3
1' (C) 76.3
2' (CH2) 38.4
3' (CH) 69
4' (CH) 79
5' (CH) 65
6' (CH2) 42.6
7' (C) 174.7
7'a (CH3) 52.5