Spektraris NMR
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 |
