Spektraris NMR
Acetylannulatophenonoside
Common Name: Acetylannulatophenonoside
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C21H22O11/c1-9(23)30-20-16(8-22)32-21(19(20)28)31-15-7-13(29-2)6-14(26)17(15)18(27)10-3-11(24)5-12(25)4-10/h3-7,16,19-22,24-26,28H,8H2,1-2H3/t16-,19+,20-,21+/m0/s1
InChIKey: InChIKey=NIQGBYBENNVZGD-NASSWSRMSA-N
Formula: C21H22O11
Molecular Weight: 450.393605
Exact Mass: 450.116212
NMR Solvent: CD3COCD3
MHz:
Calibration:
NMR references: 13C - Nedialkov, P.T., Kitanov, G.M. Phytochemistry (2002) 59, 867-71
Species:
Notes: Family : Aromatics, Type : Benzophenones; 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) | 109.5 |
| 2 (C) | 159.72 |
| 3 (CH) | 95.53 |
| 4 (C) | 166.42 |
| 5 (CH) | 96.24 |
| 6 (C) | 163.98 |
| 1' (C) | 144.57 |
| 2' (CH) | 108.17 |
| 3' (C) | 159.72 |
| 4' (CH) | 107.25 |
| 5' (C) | 159.72 |
| 6' (CH) | 108.17 |
| 7' (C) | 198.94 |
| 1'' (CH) | 108.36 |
| 2'' (CH) | 80.49 |
| 3'' (CH) | 80.59 |
| 4'' (CH) | 86.58 |
| 5'' (CH2) | 63.03 |
| 4a (CH3) | 56.69 |
| 3''a (C) | 171.65 |
| 3''b (CH3) | 21.38 |
