Spektraris NMR
3-Oxo-20,22-dimethyl-20-deoxoscalarin
Common Name: 3-Oxo-20,22-dimethyl-20-deoxoscalarin
Synonyms: 3-Oxo-20,22-dimethyl-20-deoxoscalarin
CAS Registry Number:
InChI: InChI=1S/C29H44O5/c1-8-26(4)19-11-13-28(6)20-10-9-18-16(2)33-25(32)24(18)29(20,7)23(34-17(3)30)15-21(28)27(19,5)14-12-22(26)31/h9,16,19-21,23-25,32H,8,10-15H2,1-7H3/t16-,19-,20-,21+,23-,24+,25+,26+,27-,28-,29+/m0/s1
InChIKey: InChIKey=AOYWFFBBJQDFKW-NNKWHUKGSA-N
Formula: C29H44O5
Molecular Weight: 472.657759
Exact Mass: 472.318875
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Jaspars, M., Jackson, E., Lobkovsky, E., Clardy, J., Diaz, M.C., Crews, P. J Nat Prod (1997) 60, 556-61
Species:
Notes: Family : Terpenoids, Type : Sesterterpenoids, Group : Scalaranes; 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 (CH2) | 40.2 |
| 2 (CH2) | 34.9 |
| 3 (C) | 215.7 |
| 4 (C) | 52.7 |
| 5 (CH) | 58.7 |
| 6 (CH2) | 18.8 |
| 7 (CH2) | 41.5 |
| 8 (C) | 37.7 |
| 9 (CH) | 52.7 |
| 10 (C) | 36.7 |
| 11 (CH2) | 22.9 |
| 12 (CH) | 74.4 |
| 13 (C) | 37.1 |
| 14 (CH) | 50 |
| 15 (CH2) | 23.1 |
| 16 (CH) | 114.3 |
| 17 (C) | 141.3 |
| 18 (CH) | 54.8 |
| 19 (CH3) | 20.4 |
| 20 (CH2) | 26 |
| 21 (CH3) | 16.5 |
| 22 (CH3) | 15.9 |
| 23 (CH3) | 14.8 |
| 24 (CH) | 73.9 |
| 25 (CH) | 96.7 |
| 26 (CH3) | 17.6 |
| 27 (CH3) | 9.1 |
| 12a (C) | 170.9 |
| 12b (CH3) | 21.4 |
