Spektraris NMR
4-O-Galloylchlorogenic acid
Common Name: 4-O-Galloylchlorogenic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C23H22O13/c24-12-3-1-10(5-13(12)25)2-4-18(29)35-17-9-23(34,22(32)33)8-16(28)20(17)36-21(31)11-6-14(26)19(30)15(27)7-11/h1-7,16-17,20,24-28,30,34H,8-9H2,(H,32,33)/b4-2+/t16?,17?,20?,23-/m1/s1
InChIKey: InChIKey=JODSXMBDAMZIDL-LCESBBLGSA-N
Formula: C23H22O13
Molecular Weight: 506.413886
Exact Mass: 506.106041
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) | 126.4 |
| 2 (CH) | 113.8 |
| 3 (C) | 145.1 |
| 4 (C) | 148.2 |
| 5 (CH) | 115.2 |
| 6 (CH) | 121.8 |
| 7 (CH) | 146 |
| 8 (CH) | 113.6 |
| 9 (C) | 167.3 |
| 1' (C) | 76.1 |
| 2' (CH2) | 37.6 |
| 3' (CH) | 69.2 |
| 4' (CH) | 76.1 |
| 5' (CH) | 68.2 |
| 6' (CH2) | 39.3 |
| 1'' (C) | 166.7 |
| 2'' (C) | 120.1 |
| 3'' (CH) | 109.1 |
| 4'' (C) | 145.4 |
| 5'' (C) | 138.6 |
| 6'' (C) | 145.4 |
| 7'' (CH) | 109.1 |
| 1'a (C) | 179.1 |
