Spektraris NMR
Cascarillin B
Common Name: Cascarillin B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C22H28O6/c1-13-17(27-14(2)24)10-20(3)18(5-6-19-21(20,4)28-19)22(13,12-23)9-16(25)15-7-8-26-11-15/h7-8,11-13,17-19H,5-6,9-10H2,1-4H3/t13-,17-,18+,19-,20-,21-,22-/m1/s1
InChIKey: InChIKey=KGCOURSVJRGFJH-BZFQXQNWSA-N
Formula: C22H28O6
Molecular Weight: 388.45496
Exact Mass: 388.188589
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Vigor, C., Fabre, N., Fouraste, I., Moulis, C. Phytochemistry (2001) 57, 1209-12
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Clerodanes; 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) | 16.6 |
| 2 (CH2) | 27.6 |
| 3 (CH) | 62 |
| 4 (C) | 65.11 |
| 5 (C) | 36.3 |
| 6 (CH2) | 39.9 |
| 7 (CH) | 74.2 |
| 8 (CH) | 37.3 |
| 9 (C) | 56 |
| 10 (CH) | 48.5 |
| 11 (CH2) | 38.5 |
| 12 (C) | 193.6 |
| 13 (C) | 128.9 |
| 14 (CH) | 108.6 |
| 15 (CH) | 144.6 |
| 16 (CH) | 147.5 |
| 17 (CH3) | 13.7 |
| 18 (CH3) | 19.9 |
| 19 (CH3) | 19.2 |
| 20 (CH) | 206 |
| 7a (C) | 170.3 |
| 7b (CH3) | 21.6 |
