Spektraris NMR
Methyl 4-feruloyl-5-caffeoylquinate
Common Name: Methyl 4-feruloyl-5-caffeoylquinate
Synonyms: Methyl 4-feruloyl-5-caffeoylquinate
CAS Registry Number:
InChI: InChI=1S/C27H28O12/c1-36-21-12-16(4-8-18(21)29)6-10-24(33)39-25-20(31)13-27(35,26(34)37-2)14-22(25)38-23(32)9-5-15-3-7-17(28)19(30)11-15/h3-12,20,22,25,28-31,35H,13-14H2,1-2H3/b9-5+,10-6+/t20-,22-,25-,27+/m1/s1
InChIKey: InChIKey=RTLCSWCXZWROFK-YODDMHFOSA-N
Formula: C27H28O12
Molecular Weight: 544.505069
Exact Mass: 544.158076
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) | 38.7 |
| 3 (CH) | 69.2 |
| 4 (CH) | 75 |
| 5 (CH) | 75.9 |
| 6 (CH2) | 38.4 |
| 1' (C) | 127.8 |
| 2' (CH) | 111.8 |
| 3' (C) | 149.4 |
| 4' (C) | 150.8 |
| 5' (CH) | 116.6 |
| 6' (CH) | 124.3 |
| 7' (CH) | 147.7 |
| 8' (CH) | 115.2 |
| 9' (C) | 168.5 |
| 1'' (C) | 127.6 |
| 2'' (CH) | 115.2 |
| 3'' (C) | 146.9 |
| 4'' (C) | 149.8 |
| 5'' (CH) | 116.5 |
| 6'' (CH) | 123.1 |
| 7'' (CH) | 147.7 |
| 8'' (CH) | 114.6 |
| 9'' (C) | 168 |
| 1a (C) | 175.3 |
| 1b (CH3) | 53.2 |
| 3'a (CH3) | 56.5 |
