Spektraris NMR
Whiteanone
Common Name: Whiteanone
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C32H44O7/c1-23(22-33)16-17-26-28(36)18-24(19-29(26)37)14-12-10-8-6-4-2-3-5-7-9-11-13-15-27(35)32-30(38)20-25(34)21-31(32)39/h2,4,16,18-21,33-34,36-39H,3,5-15,17,22H2,1H3/b4-2-,23-16-
InChIKey: InChIKey=SUGVIOHJBARFTP-VMYBGLMNSA-N
Formula: C32H44O7
Molecular Weight: 540.688776
Exact Mass: 540.308704
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Wang, H., Leach, D.N., Thomas, M.C., Blanksby, S.J., Forster, P.I., Waterman, P.G. Nat. Prod. Commun. (2009) 4, 951-8
Species:
Notes: Family : Aromatics, Type : Resorcinols; 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) | 105.5 |
| 2 (C) | 166 |
| 3 (CH) | 95.5 |
| 4 (C) | 166.1 |
| 5 (CH) | 95.5 |
| 6 (C) | 166 |
| 1' (C) | 207.8 |
| 2' (CH2) | 45 |
| 3' (CH2) | 26.4 |
| 4' (CH2) | 30.1 |
| 5' (CH2) | 30.2 |
| 6' (CH2) | 30.5 |
| 7' (CH2) | 30.8 |
| 8' (CH2) | 28.3 |
| 9' (CH) | 130.9 |
| 10' (CH) | 131 |
| 11' (CH2) | 28.3 |
| 12' (CH2) | 30.8 |
| 13' (CH2) | 30.1 |
| 14' (CH2) | 32.5 |
| 15' (CH2) | 36.9 |
| 1'' (C) | 146.5 |
| 2'' (CH) | 108.1 |
| 3'' (C) | 159.4 |
| 4'' (C) | 101.1 |
| 5'' (C) | 159.4 |
| 6'' (CH) | 108.1 |
| 1''' (CH2) | 22.9 |
| 2''' (CH) | 126.8 |
| 3''' (C) | 134.7 |
| 4''' (CH2) | 69.5 |
| 5''' (CH3) | 14 |
