Spektraris NMR
Methyl 4-O-galloylchlorogenate
Common Name: Methyl 4-O-galloylchlorogenate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C24H24O13/c1-35-23(33)24(34)9-17(29)21(37-22(32)12-7-15(27)20(31)16(28)8-12)18(10-24)36-19(30)5-3-11-2-4-13(25)14(26)6-11/h2-8,17-18,21,25-29,31,34H,9-10H2,1H3/b5-3+/t17-,18-,21-,24+/m1/s1
InChIKey: InChIKey=VMLJFBIJZLTOFL-IVBQVISXSA-N
Formula: C24H24O13
Molecular Weight: 520.440504
Exact Mass: 520.121691
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Ma, J., Luo, X.D., Protiva, P., Yang, H., Ma, C., Basile, M.J., Weinstein, I.B., Kennelly, E.J. J Nat Prod (2003) 66, 983-6
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) | 126.3 |
| 2 (CH) | 113.9 |
| 3 (C) | 145.2 |
| 4 (C) | 148.4 |
| 5 (CH) | 115.3 |
| 6 (CH) | 121.9 |
| 7 (CH) | 146.4 |
| 8 (CH) | 113.3 |
| 9 (C) | 166.7 |
| 1' (C) | 74.5 |
| 2' (CH2) | 37.2 |
| 3' (CH) | 67.2 |
| 4' (CH) | 73.8 |
| 5' (CH) | 67.8 |
| 6' (CH2) | 37.2 |
| 1'' (C) | 166.5 |
| 2'' (C) | 119.9 |
| 3'' (CH) | 109.2 |
| 4'' (C) | 145.5 |
| 5'' (C) | 138.8 |
| 6'' (C) | 145.5 |
| 7'' (CH) | 109.2 |
| 1'a (C) | 174 |
| 1'b (CH3) | 51.9 |
