Spektraris NMR
Caseargrewiins K
Common Name: Caseargrewiins K
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H44O8/c1-8-10-11-12-23(31)36-20-15-21-26(34-7)37-27(35-19(5)30)29(21)22(16-20)28(6,14-13-17(3)9-2)18(4)24(32)25(29)33/h9,13,15,18,20,22,24-27,32-33H,2,8,10-12,14,16H2,1,3-7H3/b17-13-/t18-,20+,22+,24-,25+,26+,27-,28-,29-/m1/s1
InChIKey: InChIKey=DFOVJJUJVJRZRW-GYNHMMAVSA-N
Formula: C29H44O8
Molecular Weight: 520.655974
Exact Mass: 520.303618
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Kanokmedhakul, S., Kanokmedhakul, K., Buayairaksa, M. J Nat Prod (2007) 70, 1122-6
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) | 27 |
| 2 (CH) | 66 |
| 3 (CH) | 125 |
| 4 (C) | 144.9 |
| 5 (C) | 51 |
| 6 (CH) | 75.9 |
| 7 (CH) | 73.2 |
| 8 (CH) | 40.8 |
| 9 (C) | 38.7 |
| 10 (CH) | 36.6 |
| 11 (CH2) | 30 |
| 12 (CH) | 126.6 |
| 13 (C) | 133.6 |
| 14 (CH) | 133.4 |
| 15 (CH2) | 114.5 |
| 16 (CH3) | 20.4 |
| 17 (CH3) | 11 |
| 18 (CH) | 104.1 |
| 19 (CH) | 98 |
| 20 (CH3) | 24.7 |
| 2a (C) | 173.1 |
| 2b (CH2) | 34.5 |
| 2c (CH2) | 31.3 |
| 2d (CH2) | 25.6 |
| 2e (CH2) | 22.4 |
| 2f (CH3) | 13.8 |
| 18a (CH3) | 56.3 |
| 19a (C) | 169.5 |
| 19b (CH3) | 21.4 |
