Spektraris NMR
Holacantone
Common Name: Holacantone
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C22H28O9/c1-8-5-12(24)17(26)20(4)11(8)6-13-21-7-29-22(28,19(20)21)16(25)9(2)14(21)15(18(27)31-13)30-10(3)23/h5,9,11,13-17,19,25-26,28H,6-7H2,1-4H3/t9-,11+,13-,14-,15?,16-,17-,19-,20-,21+,22+/m1/s1
InChIKey: InChIKey=OFHVBIQKCNMHKC-NIPPGIIISA-N
Formula: C22H28O9
Molecular Weight: 436.453175
Exact Mass: 436.173332
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Hamburger, M., Cordell, G. Planta Med (1988) 0, 352
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Picrasanes; 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 (CH) | 82.38 |
| 2 (C) | 197.1 |
| 3 (CH) | 124.82 |
| 4 (C) | 162.53 |
| 5 (CH) | 40.87 |
| 6 (CH2) | 24.76 |
| 7 (CH) | 77.49 |
| 8 (C) | 46.76 |
| 9 (CH) | 43.87 |
| 10 (C) | 44.47 |
| 11 (C) | 109.06 |
| 12 (CH) | 78.29 |
| 13 (CH) | 31.33 |
| 14 (CH) | 44.26 |
| 15 (CH) | 69.15 |
| 16 (C) | 167.3 |
| 17 (CH2) | 69.98 |
| 18 (CH3) | 14.56 |
| 19 (CH3) | 9.87 |
| 28 (CH3) | 22.2 |
| 15a (C) | 169.05 |
| 15b (CH3) | 20.79 |
