Spektraris NMR
Obochalcolactone
Common Name: Obochalcolactone
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C34H30O7/c35-27(15-14-22-8-3-1-4-9-22)32-29(37)20-28(36)31-24-18-26(19-25-12-7-13-30(38)39-25)40-34(21-24,41-33(31)32)17-16-23-10-5-2-6-11-23/h1-11,13-17,20,24-26,36-37H,12,18-19,21H2/b15-14+,17-16+/t24-,25+,26-,34-/m0/s1
InChIKey: InChIKey=PRJFEGMPMYRWIX-MXIXYQCPSA-N
Formula: C34H30O7
Molecular Weight: 550.599078
Exact Mass: 550.199153
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Dumontet, V., Van Hung, N., Adeline, M.T., Riche, C., Chiaroni, A., Sevenet, T., Gueritte, F. J Nat Prod (2004) 67, 858-62
Species:
Notes: Family : Flavonoids, Type : Chalconoids; 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) | 135.8 |
| 2 (CH) | 128.6 |
| 3 (CH) | 129.2 |
| 4 (CH) | 130.3 |
| 5 (CH) | 129.2 |
| 6 (CH) | 128.6 |
| α (CH) | 128.2 |
| β (CH) | 142.2 |
| 1' (C) | 105.1 |
| 2' (C) | 166.6 |
| 3' (CH) | 96.3 |
| 4' (C) | 161.6 |
| 5' (C) | 104.7 |
| 6' (C) | 159 |
| β' (C) | 192.6 |
| 2'' (C) | 99.2 |
| 3'' (CH2) | 33.4 |
| 4'' (CH) | 23.6 |
| 1''' (CH2) | 35.6 |
| 2''' (CH) | 67.5 |
| 3''' (CH2) | 40.8 |
| 4''' (CH) | 75.2 |
| 5''' (CH2) | 29.4 |
| 6''' (CH) | 146.1 |
| 7''' (CH) | 121 |
| 8''' (C) | 163.7 |
| 1'''' (CH) | 129.7 |
| 2'''' (CH) | 131.8 |
| 3'''' (C) | 136.6 |
| 4'''' (CH) | 127.5 |
| 5'''' (CH) | 129.1 |
| 6'''' (CH) | 129.1 |
| 7'''' (CH) | 129.1 |
| 8'''' (CH) | 127.5 |
