Spektraris NMR
Caesaldecan
Common Name: Caesaldecan
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C25H38O5/c1-7-16-8-9-18-17(15(16)4)13-19(26)22-24(18,5)11-10-20(25(22,6)23(28)29)30-21(27)12-14(2)3/h7,14,17-20,22,26H,1,8-13H2,2-6H3,(H,28,29)/t17-,18-,19+,20+,22+,24+,25+/m0/s1
InChIKey: InChIKey=WPAPOTTYBLXJHT-VYVJRHPGSA-N
Formula: C25H38O5
Molecular Weight: 418.567171
Exact Mass: 418.271924
NMR Solvent: DMSO-d6
MHz:
Calibration:
NMR references: 13C - Kiem, P.V., Minh, C.V., Huong, H.T., Lee, J.J., Kim, Y.H. Chem Pharm Bull (2005) 53, 428-30
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 (CH2) | 33.4 |
| 2 (CH2) | 22.7 |
| 3 (CH) | 76.3 |
| 4 (C) | 49.6 |
| 5 (CH) | 46 |
| 6 (CH) | 67.6 |
| 7 (CH2) | 40.7 |
| 8 (CH) | 36.5 |
| 9 (CH) | 54.5 |
| 10 (C) | 36.7 |
| 11 (CH2) | 21.4 |
| 12 (CH2) | 26.4 |
| 13 (C) | 128.8 |
| 14 (C) | 137.2 |
| 15 (CH) | 135.8 |
| 16 (CH2) | 111.3 |
| 17 (CH3) | 16.1 |
| 18 (C) | 176.6 |
| 19 (CH3) | 19.6 |
| 20 (CH3) | 17 |
| 3a (C) | 171.4 |
| 3b (CH2) | 43.5 |
| 3c (CH) | 25.5 |
| 3d (CH3) | 22.6 |
| 3ca (CH3) | 22.6 |
