Spektraris NMR
(5alpha,8alpha,9S,10beta)-3-Oxocleroda-4(19),13-diene-15-oic acid methyl ester
Common Name: (5alpha,8alpha,9S,10beta)-3-Oxocleroda-4(19),13-diene-15-oic acid methyl ester
Synonyms: (5alpha,8alpha,9S,10beta)-3-Oxocleroda-4(19),13-diene-15-oic acid methyl ester
CAS Registry Number:
InChI: InChI=1S/C21H32O3/c1-14(13-19(23)24-6)9-11-20(4)15(2)10-12-21(5)16(3)17(22)7-8-18(20)21/h13,15,18H,3,7-12H2,1-2,4-6H3/b14-13+/t15-,18-,20+,21+/m1/s1
InChIKey: InChIKey=ZVAFNAGXPSZGMM-NOEHTLDFSA-N
Formula: C21H32O3
Molecular Weight: 332.477773
Exact Mass: 332.235145
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) | 20.2 |
| 2 (CH2) | 40.6 |
| 3 (C) | 203.6 |
| 4 (C) | 158.9 |
| 5 (C) | 40.8 |
| 6 (CH2) | 37.4 |
| 7 (CH2) | 27.1 |
| 8 (CH) | 36.6 |
| 9 (C) | 39.5 |
| 10 (CH) | 45.4 |
| 11 (CH2) | 36.2 |
| 12 (CH2) | 34.6 |
| 13 (C) | 160.7 |
| 14 (CH) | 115.2 |
| 15 (C) | 167.1 |
| 16 (CH3) | 19.2 |
| 17 (CH3) | 15.8 |
| 18 (CH2) | 114.2 |
| 19 (CH3) | 22.1 |
| 20 (CH3) | 18.1 |
| 15a (CH3) | 50.9 |
