Spektraris NMR
Cascarillin C
Common Name: Cascarillin C
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C22H30O5/c1-13-6-5-7-19-21(13,4)10-17(26-15(3)23)14(2)22(19)11-18(27-20(22)24)16-8-9-25-12-16/h6,8-9,12,14,17-20,24H,5,7,10-11H2,1-4H3/t14-,17-,18+,19+,20?,21+,22+/m1/s1
InChIKey: InChIKey=IHBGLDMSFNUTEZ-WSCPHMBMSA-N
Formula: C22H30O5
Molecular Weight: 374.471437
Exact Mass: 374.209324
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) | 23.5 |
| 2 (CH2) | 29.6 |
| 3 (CH) | 122.3 |
| 4 (C) | 144.6 |
| 5 (C) | 39.7 |
| 6 (CH2) | 42.1 |
| 7 (CH) | 77.3 |
| 8 (CH) | 47.3 |
| 9 (C) | 55.5 |
| 10 (CH) | 52.1 |
| 11 (CH2) | 45.3 |
| 12 (CH) | 73.2 |
| 13 (C) | 131.7 |
| 14 (CH) | 111 |
| 15 (CH) | 144.3 |
| 16 (CH) | 140.9 |
| 17 (CH3) | 15.4 |
| 18 (CH3) | 18.5 |
| 19 (CH3) | 22.7 |
| 20 (CH) | 101.6 |
| 7a (C) | 172.4 |
| 7b (CH3) | 21.4 |
