Spektraris NMR
Chlorogenic acid butyl ester
Common Name: Chlorogenic acid butyl ester
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C20H26O9/c1-2-3-8-28-19(26)20(27)10-15(23)18(25)16(11-20)29-17(24)7-5-12-4-6-13(21)14(22)9-12/h4-7,9,15-16,18,21-23,25,27H,2-3,8,10-11H2,1H3/b7-5+/t15-,16-,18-,20+/m0/s1
InChIKey: InChIKey=VNLREARKISTOAD-JCTHKCCLSA-N
Formula: C20H26O9
Molecular Weight: 410.415822
Exact Mass: 410.157682
NMR Solvent: DMSO-d6
MHz:
Calibration:
NMR references: 13C - Piochon, M., Legault, J., Gauthier, C., Pichette, A. Phytochemistry (2009) 70, 228-36
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) | 126 |
| 2 (CH) | 122 |
| 3 (CH) | 116.5 |
| 4 (C) | 145.9 |
| 5 (C) | 149.2 |
| 6 (CH) | 115.2 |
| 7 (CH) | 146.3 |
| 8 (CH) | 114.5 |
| 9 (C) | 166.1 |
| 1' (CH) | 67.5 |
| 2' (CH2) | 35.6 |
| 3' (C) | 73.7 |
| 4' (CH2) | 37.9 |
| 5' (CH) | 69.9 |
| 6' (CH) | 71.7 |
| 7' (C) | 173.9 |
| 7'a (CH2) | 64.8 |
| 7'b (CH2) | 30.7 |
| 7'c (CH2) | 19.2 |
| 7'd (CH3) | 14.2 |
