Spektraris NMR
(12S)-7a,19-Diacetoxy-18-chloro-15,16-epoxy-4a-hydroxy-6-oxoneocleroda-13(16),14-dien-20,12-olide
Common Name: (12S)-7a,19-Diacetoxy-18-chloro-15,16-epoxy-4a-hydroxy-6-oxoneocleroda-13(16),14-dien-20,12-olide
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C24H29ClO9/c1-13-19(33-15(3)27)20(28)24(12-32-14(2)26)18(5-4-7-22(24,30)11-25)23(13)9-17(34-21(23)29)16-6-8-31-10-16/h6,8,10,13,17-19,30H,4-5,7,9,11-12H2,1-3H3/t13-,17+,18-,19+,22+,23-,24+/m1/s1
InChIKey: InChIKey=KXXIJSYFLOAMAL-GLKDLLASSA-N
Formula: C24H31N1O9
Molecular Weight: 477.505212
Exact Mass: 477.199882
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Mossner, E., delaTorre, M.C., Rodriguez, B. J Nat Prod (1996) 59, 367-73
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) | 21.9 |
| 2 (CH2) | 22 |
| 3 (CH2) | 29 |
| 4 (C) | 77.8 |
| 5 (C) | 55.6 |
| 6 (C) | 206.5 |
| 7 (CH) | 75.6 |
| 8 (CH) | 39.7 |
| 9 (C) | 49.5 |
| 10 (CH) | 43.6 |
| 11 (CH2) | 44.9 |
| 12 (CH) | 71.8 |
| 13 (C) | 126 |
| 14 (CH) | 107.6 |
| 15 (CH) | 144.4 |
| 16 (CH) | 138.3 |
| 17 (CH3) | 12.9 |
| 18 (CH2) | 47.9 |
| 19 (CH2) | 61.8 |
| 20 (C) | 174.7 |
| 7a (C) | 169.8 |
| 7b (CH3) | 20.8 |
| 19a (C) | 169.6 |
| 19b (CH3) | 20.4 |
