Spektraris NMR
Scrobiculatone A
Common Name: Scrobiculatone A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C33H40O4/c1-21(2)14-15-24-20-32(19-16-22(3)4)28-25(17-18-30(5,6)37-28)27(35)33(29(32)36,31(24,7)8)26(34)23-12-10-9-11-13-23/h9-14,16-18,24H,15,19-20H2,1-8H3/t24-,32-,33+/m0/s1
InChIKey: InChIKey=XHNITESEQBZPTO-FELIMUHFSA-N
Formula: C33H40O4
Molecular Weight: 500.669534
Exact Mass: 500.29266
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Porto, A.L., Machado, S.M., de Oliveira, C.M., Bittrich, V., Amaral, M.C., Marsaioli, A.J. Phytochemistry (2000) 55, 755-68
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) | 79.3 |
| 2 (C) | 189 |
| 3 (C) | 114.1 |
| 4 (C) | 170.2 |
| 5 (C) | 57.6 |
| 6 (C) | 206.5 |
| 1' (C) | 136.3 |
| 2' (CH) | 128.3 |
| 3' (CH) | 127.9 |
| 4' (CH) | 132 |
| 5' (CH) | 127.9 |
| 6' (CH) | 128.3 |
| 7' (C) | 193.1 |
| 1'' (CH2) | 40.1 |
| 2'' (CH) | 43.8 |
| 3'' (C) | 48.5 |
| 4'' (CH3) | 15.8 |
| 5'' (CH3) | 23.5 |
| 1''' (CH) | 115.5 |
| 2''' (CH) | 123.9 |
| 3''' (C) | 81.8 |
| 4''' (CH3) | 28.4 |
| 5''' (CH3) | 29.8 |
| 1'''' (CH2) | 28.5 |
| 2'''' (CH) | 119.1 |
| 3'''' (C) | 133.4 |
| 4'''' (CH3) | 17.9 |
| 5'''' (CH3) | 25.7 |
| 1''''' (CH2) | 26.7 |
| 2''''' (CH) | 122.6 |
| 3''''' (C) | 134.4 |
| 4''''' (CH3) | 26 |
| 5''''' (CH3) | 18.2 |
