Spektraris NMR
5-Benzoyl-1,1,4abeta-trimethyl-2,3,4,4a,9,9aalpha-hexahydro-1H-xanthene-6,8-diol
Common Name: 5-Benzoyl-1,1,4abeta-trimethyl-2,3,4,4a,9,9aalpha-hexahydro-1H-xanthene-6,8-diol
Synonyms: 5-Benzoyl-1,1,4abeta-trimethyl-2,3,4,4a,9,9aalpha-hexahydro-1H-xanthene-6,8-diol
CAS Registry Number:
InChI: InChI=1S/C23H26O4/c1-22(2)10-7-11-23(3)18(22)12-15-16(24)13-17(25)19(21(15)27-23)20(26)14-8-5-4-6-9-14/h4-6,8-9,13,18,24-25H,7,10-12H2,1-3H3/t18-,23-/m0/s1
InChIKey: InChIKey=NUBZMOOMCLFMKK-MBSDFSHPSA-N
Formula: C23H26O4
Molecular Weight: 366.451005
Exact Mass: 366.183109
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Pecchio, M., Solis, P.N., Lopez-Perez, J.L., Vasquez, Y., Rodriguez, N., Olmedo, D., Correa, M., San Feliciano, A., Gupta, M.P. J Nat Prod (2006) 69, 410-3
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) | 105.7 |
| 2 (C) | 156.1 |
| 3 (C) | 101.4 |
| 4 (C) | 160.7 |
| 5 (CH) | 95.1 |
| 6 (C) | 163.9 |
| 7 (CH2) | 17.5 |
| 8 (CH) | 47.2 |
| 9 (C) | 78.6 |
| 10 (CH2) | 41.3 |
| 11 (CH2) | 19.4 |
| 12 (CH2) | 38.3 |
| 13 (C) | 26.4 |
| 14 (CH3) | 20.6 |
| 1' (C) | 142.9 |
| 2' (CH) | 127.6 |
| 3' (CH) | 127.2 |
| 4' (CH) | 129.9 |
| 5' (CH) | 127.2 |
| 6' (CH) | 127.6 |
| 7' (C) | 200.4 |
| 9a (CH3) | 20.9 |
| 13a (CH3) | 32.2 |
