Spektraris NMR
Candidalactone Methyl Ester
Common Name: Candidalactone Methyl Ester
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C21H30O4/c1-7-20(4)11-14(17(22)24-6)21(5)13-9-8-10-19(2,3)16(13)18(23)25-15(21)12-20/h7,14-15H,1,8-12H2,2-6H3/t14-,15-,20+,21-/m0/s1
InChIKey: InChIKey=DARRIGAMNMSITP-YJPXFSGGSA-N
Formula: C21H30O4
Molecular Weight: 346.461296
Exact Mass: 346.214409
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Valente, L.M., Gunatilaka, A.A., Kingston, D.G., Patitucci, M.L., Pinto, A.C. J Nat Prod (1997) 60, 478-81
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Rosanes; 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) | 25.6 |
| 2 (CH2) | 18.4 |
| 3 (CH2) | 39.6 |
| 4 (C) | 33.2 |
| 5 (C) | 131.4 |
| 6 (C) | 163.2 |
| 7 (C) | 175.1 |
| 8 (CH) | 43.6 |
| 9 (C) | 41.9 |
| 10 (C) | 159.6 |
| 11 (CH) | 77.2 |
| 12 (CH2) | 36.7 |
| 13 (C) | 37 |
| 14 (CH2) | 37.6 |
| 15 (CH) | 144.2 |
| 16 (CH2) | 113.5 |
| 17 (CH3) | 30.9 |
| 18 (CH3) | 27 |
| 19 (CH3) | 28.7 |
| 20 (CH3) | 11.2 |
| 7a (CH3) | 51.9 |
