Spektraris NMR
2-hydroxy-6-(hydroxymethyl)-8-methoxy-9-oxo-9H-xanthene-1-carboxylic acid
Common Name: 2-hydroxy-6-(hydroxymethyl)-8-methoxy-9-oxo-9H-xanthene-1-carboxylic acid
Synonyms: 2-hydroxy-6-(hydroxymethyl)-8-methoxy-9-oxo-9H-xanthene-1-carboxylic acid
CAS Registry Number:
InChI: InChI=1S/C16H12O7/c1-22-10-4-7(6-17)5-11-13(10)15(19)14-9(23-11)3-2-8(18)12(14)16(20)21/h2-5,17-18H,6H2,1H3,(H,20,21)
InChIKey: InChIKey=WKVDGQDBUCFWBJ-UHFFFAOYSA-N
Formula: C16H12O7
Molecular Weight: 316.262898
Exact Mass: 316.058303
NMR Solvent: DMSO-d6
MHz:
Calibration:
NMR references: 13C - Healy, P.C., Hocking, A., Tran-Dinh, N., Pitt, J.I., Shivas, R.G., Mitchell, J.K., Kotiw, M., Davis, R.A. Phytochemistry (2004) 65, 2373-8
Species:
Notes: Family : Aromatics, Type : Xanthones; 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) | 120 |
| 2 (C) | 155.3 |
| 3 (CH) | 122.4 |
| 4 (CH) | 118 |
| 4a (C) | 147.4 |
| 5 (CH) | 105.8 |
| 6 (C) | 149.6 |
| 7 (CH) | 103.3 |
| 8 (C) | 158.9 |
| 8a (C) | 111.7 |
| 9 (C) | 174.7 |
| 9a (C) | 122.3 |
| 10a (C) | 156.4 |
| 1' (C) | 168.1 |
| 1'' (CH2) | 62.4 |
| 1''' (CH3) | 55.9 |
