Spektraris NMR
4-Feruloyl-5-caffeoylquinic acid
Common Name: 4-Feruloyl-5-caffeoylquinic acid
Synonyms: 4-Feruloyl-5-caffeoylquinic acid
CAS Registry Number:
InChI: InChI=1S/C26H26O12/c1-36-20-11-15(3-7-17(20)28)5-9-23(32)38-24-19(30)12-26(35,25(33)34)13-21(24)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h2-11,19,21,24,27-30,35H,12-13H2,1H3,(H,33,34)/b8-4+,9-5+/t19-,21-,24-,26+/m1/s1
InChIKey: InChIKey=RKAYMOSEFYVEJU-DRFAHUGVSA-N
Formula: C26H26O12
Molecular Weight: 530.478452
Exact Mass: 530.142426
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Nogata Y., Sekiya K., Ohta H., Kusumoto K., Ishizu T. Phytochemistry (2001) 56, 729-32
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) | 81.1 |
| 2 (CH2) | 39.4 |
| 3 (CH) | 69.1 |
| 4 (CH) | 75.8 |
| 5 (CH) | 76.1 |
| 6 (CH2) | 38.4 |
| 1' (C) | 127.7 |
| 2' (CH) | 111.8 |
| 3' (C) | 149.4 |
| 4' (C) | 150.7 |
| 5' (CH) | 116.8 |
| 6' (CH) | 124.2 |
| 7' (CH) | 147.6 |
| 8' (CH) | 115.3 |
| 9' (C) | 168.6 |
| 1'' (C) | 127.7 |
| 2'' (CH) | 115.2 |
| 3'' (C) | 146.8 |
| 4'' (C) | 149.7 |
| 5'' (CH) | 116.5 |
| 6'' (CH) | 123.1 |
| 7'' (CH) | 147.6 |
| 8'' (CH) | 114.8 |
| 9'' (C) | 168.3 |
| 1a (C) | 176.8 |
| 3'a (CH3) | 56.5 |
