Spektraris NMR
Phytocassane E
Common Name: Phytocassane E
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C20H28O3/c1-6-12-9-14(21)18-13(11(12)2)7-8-15-19(3,4)16(22)10-17(23)20(15,18)5/h6,9,11,13,15,17-18,23H,1,7-8,10H2,2-5H3/t11-,13-,15-,17+,18+,20+/m0/s1
InChIKey: InChIKey=MMRGGLJWHXYKLZ-ALKYXNQTSA-N
Formula: C20H28O3
Molecular Weight: 316.435274
Exact Mass: 316.203845
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Koga, J., Ogawa, N., Yamauchi, T., Kikuchi, M., Ogasawara, N., Shimura, M. Phytochemistry (1997) 44, 249-53
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Cassanes; 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) | 77.1 |
| 2 (CH2) | 42.9 |
| 3 (C) | 214.8 |
| 4 (C) | 47.4 |
| 5 (CH) | 51 |
| 6 (CH2) | 22.2 |
| 7 (CH2) | 30.8 |
| 8 (CH) | 39.1 |
| 9 (CH) | 57.5 |
| 10 (C) | 43.4 |
| 11 (C) | 203.5 |
| 12 (CH) | 128.2 |
| 13 (C) | 163.4 |
| 14 (CH) | 33.8 |
| 15 (CH) | 135.8 |
| 16 (CH2) | 122.1 |
| 17 (CH3) | 13.4 |
| 18 (CH3) | 28 |
| 19 (CH3) | 20.1 |
| 20 (CH3) | 10.9 |
