Spektraris NMR
(5alpha,8alpha,9R,10beta)-7alpha-Acetoxy-2beta-hydroxycleroda-3,13-diene-15-oic acid methyl ester
Common Name: (5alpha,8alpha,9R,10beta)-7alpha-Acetoxy-2beta-hydroxycleroda-3,13-diene-15-oic acid methyl ester
Synonyms: (5alpha,8alpha,9R,10beta)-7alpha-Acetoxy-2beta-hydroxycleroda-3,13-diene-15-oic acid methyl ester
CAS Registry Number:
InChI: InChI=1S/C23H36O5/c1-14(10-21(26)27-7)8-9-22(5)16(3)19(28-17(4)24)13-23(6)15(2)11-18(25)12-20(22)23/h10-11,16,18-20,25H,8-9,12-13H2,1-7H3/b14-10+/t16-,18-,19-,20-,22+,23+/m1/s1
InChIKey: InChIKey=JMMACFKOBKFRDJ-NQBARFFZSA-N
Formula: C23H36O5
Molecular Weight: 392.529817
Exact Mass: 392.256274
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Tori, M., Katto, A., Sono, M. Phytochemistry (1999) 52, 487-93
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) | 28.6 |
| 2 (CH) | 69.3 |
| 3 (CH) | 124.1 |
| 4 (C) | 147.8 |
| 5 (C) | 38 |
| 6 (CH2) | 39.5 |
| 7 (CH) | 74.8 |
| 8 (CH) | 37.8 |
| 9 (C) | 37.9 |
| 10 (CH) | 45.1 |
| 11 (CH2) | 37.1 |
| 12 (CH2) | 34.6 |
| 13 (C) | 160.4 |
| 14 (CH) | 115.3 |
| 15 (C) | 167.1 |
| 16 (CH3) | 19.2 |
| 17 (CH3) | 12.1 |
| 18 (CH3) | 21.5 |
| 19 (CH3) | 17.8 |
| 20 (CH3) | 19.7 |
| 7a (C) | 170.7 |
| 7b (CH3) | 21.5 |
| 15a (CH3) | 50.9 |
