Spektraris NMR
3,3′, 4′-O-trimethylellagic acid
Common Name: 3,3′, 4′-O-trimethylellagic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C17H12O8/c1-21-9-5-7-11-10-6(16(19)25-15(11)13(9)23-3)4-8(18)12(22-2)14(10)24-17(7)20/h4-5,18H,1-3H3
InChIKey: InChIKey=LXEQIOGTMDLLEC-UHFFFAOYSA-N
Formula: C17H12O8
Molecular Weight: 344.273039
Exact Mass: 344.053217
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Zhang, F., Fu, T.J., Peng, S.L., Liu, Z.R., Ding, L.S. J Integr Plant Biol (2005) 47, 251
Species:
Notes: Family : Aromatics, Type : Biphenyls; 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) | 114.3 |
| 2 (C) | 142.3 |
| 3 (C) | 141.7 |
| 4 (C) | 154.5 |
| 5 (CH) | 111.8 |
| 6 (C) | 113.1 |
| 7 (C) | 159.2 |
| 1' (C) | 113.8 |
| 2' (C) | 141.9 |
| 3' (C) | 141.3 |
| 4' (C) | 154.2 |
| 5' (CH) | 108 |
| 6' (C) | 112.8 |
| 7' (C) | 159.1 |
| 3a (CH3) | 61.5 |
| 3'a (CH3) | 61.2 |
| 4'a (CH3) | 56.5 |
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The Spektraris NMR database is developed and hosted by the Lange laboratory at WSU. CAS Registry Number is a Registered Trademark of the American Chemical Society.