Spektraris NMR
Kellermandioldione
Common Name: Kellermandioldione
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C20H26O5/c1-12-8-16(23)18-19(2,6-4-17(24)20(18,3)11-21)14(12)9-15(22)13-5-7-25-10-13/h5,7,10,14,16,18,21,23H,1,4,6,8-9,11H2,2-3H3/t14-,16+,18+,19+,20-/m0/s1
InChIKey: InChIKey=KLKNCUGMAQQPRP-CGKHISLQSA-N
Formula: C20H26O5
Molecular Weight: 346.418202
Exact Mass: 346.178024
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Ortega, A., Salazar, I., Gavino, R., Maldonado, E. Phytochemistry (1997) 44, 319-24
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Labdanes; 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) | 37.3 |
| 2 (CH2) | 35.4 |
| 3 (C) | 215 |
| 4 (C) | 53.9 |
| 5 (CH) | 58.5 |
| 6 (CH) | 68.2 |
| 7 (CH2) | 45.5 |
| 8 (C) | 143.7 |
| 9 (CH) | 49.7 |
| 10 (C) | 39.2 |
| 11 (CH2) | 36.6 |
| 12 (C) | 193.4 |
| 13 (C) | 127.9 |
| 14 (CH) | 108.7 |
| 15 (CH) | 144.4 |
| 16 (CH) | 146.9 |
| 17 (CH2) | 111.3 |
| 18 (CH3) | 23.8 |
| 19 (CH2) | 66.1 |
| 20 (CH3) | 16.9 |
