Spektraris NMR
3,4,6,8-Tetrahydroxy-9-oxo-9H-xanthene-1-carboxylic acid methyl ester
Common Name: 3,4,6,8-Tetrahydroxy-9-oxo-9H-xanthene-1-carboxylic acid methyl ester
Synonyms: 3,4,6,8-Tetrahydroxy-9-oxo-9H-xanthene-1-carboxylic acid methyl ester
CAS Registry Number:
InChI: InChI=1S/C15H10O8/c1-22-15(21)6-4-8(18)12(19)14-10(6)13(20)11-7(17)2-5(16)3-9(11)23-14/h2-4,16-19H,1H3
InChIKey: InChIKey=UDDAUGAFICGFLE-UHFFFAOYSA-N
Formula: C15H10O8
Molecular Weight: 318.235685
Exact Mass: 318.037567
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Santos, L.C., Piacente, S., De Riccardis, F., Eletto, A.M., Pizza, C., Vilegas, W. Phytochemistry (2001) 56, 853-6
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) | 164.1 |
| 2 (CH) | 98.9 |
| 3 (C) | 166.7 |
| 4 (CH) | 94.8 |
| 4a (C) | 158.5 |
| 5 (C) | 135.1 |
| 6 (C) | 152.5 |
| 7 (CH) | 112.5 |
| 8 (C) | 124.9 |
| 8a (C) | 111.1 |
| 9 (C) | 180 |
| 9a (C) | 102.7 |
| 10a (C) | 146.7 |
| 1' (C) | 171.9 |
| 1'a (CH3) | 52.9 |
