Spektraris NMR
Celephthalide B
Common Name: Celephthalide B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C23H32O12/c1-11(6-7-14-12-4-2-3-5-13(12)20(29)34-14)33-21-18(27)17(26)16(25)15(35-21)8-31-22-19(28)23(30,9-24)10-32-22/h2-5,11,14-19,21-22,24-28,30H,6-10H2,1H3/t11-,14?,15+,16+,17-,18+,19-,21+,22+,23+/m0/s1
InChIKey: InChIKey=AQFHCINVOSWVHN-MXPDVPMWSA-N
Formula: C23H32O12
Molecular Weight: 500.493889
Exact Mass: 500.189376
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Kitajima, J., Ishikawa, T., Satoh, M. Phytochemistry (2003) 64, 1003-11
Species:
Notes: Family : Aromatics, Type : Phthalides, Group : Alkylphthalides; 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) | 170.58 |
| 3 (CH) | 82.07 |
| 4 (CH) | 122.7 |
| 5 (CH) | 134.23 |
| 6 (CH) | 129.29 |
| 7 (CH) | 125.5 |
| 8 (C) | 126.57 |
| 9 (C) | 150.71 |
| 1' (CH2) | 31.09 |
| 2' (CH2) | 32.71 |
| 3' (CH) | 76.38 |
| 4' (CH3) | 22.41 |
| 1'' (CH) | 104.48 |
| 2'' (CH) | 75.32 |
| 3'' (CH) | 78.63 |
| 4'' (CH) | 71.92 |
| 5'' (CH) | 77.02 |
| 6'' (CH2) | 69.01 |
| 1''' (CH) | 111.14 |
| 2''' (CH) | 77.85 |
| 3''' (C) | 80.48 |
| 4''' (CH2) | 75.05 |
| 5''' (CH2) | 65.63 |
