Spektraris NMR
(2S,5R,6R,8S,9S,10R,18R,19S)-18,19-Diacetoxy-18,19-epoxy-2-(octanoyloxy)cleroda-3,13(16),14-trien-6-ol
Common Name: (2S,5R,6R,8S,9S,10R,18R,19S)-18,19-Diacetoxy-18,19-epoxy-2-(octanoyloxy)cleroda-3,13(16),14-trien-6-ol
Synonyms: (2S,5R,6R,8S,9S,10R,18R,19S)-18,19-Diacetoxy-18,19-epoxy-2-(octanoyloxy)cleroda-3,13(16),14-trien-6-ol
CAS Registry Number:
InChI: InChI=1S/C32H48O8/c1-8-10-11-12-13-14-28(36)39-24-18-25-29(37-22(5)33)40-30(38-23(6)34)32(25)26(19-24)31(7,16-15-20(3)9-2)21(4)17-27(32)35/h9,18,21,24,26-27,29-30,35H,2-3,8,10-17,19H2,1,4-7H3/t21-,24+,26+,27+,29+,30-,31-,32-/m0/s1
InChIKey: InChIKey=SGLXGZYCOQDLKL-NCRGLCNISA-N
Formula: C32H48O8
Molecular Weight: 560.719944
Exact Mass: 560.334919
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Gibbons, S., Gray, A.I., Waterman, P.G. Phytochemistry (1996) 41, 565-70
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) | 27.7 |
| 2 (CH) | 67.1 |
| 3 (CH) | 122 |
| 4 (C) | 146.8 |
| 5 (C) | 54.6 |
| 6 (CH) | 73.3 |
| 7 (CH2) | 37.1 |
| 8 (CH) | 37.6 |
| 9 (C) | 37.9 |
| 10 (CH) | 37.4 |
| 11 (CH2) | 28.7 |
| 12 (CH2) | 24.7 |
| 13 (C) | 146 |
| 14 (CH) | 141.3 |
| 15 (CH2) | 112.5 |
| 16 (CH2) | 116.4 |
| 17 (CH3) | 16.1 |
| 18 (CH) | 96.8 |
| 19 (CH) | 99.3 |
| 20 (CH3) | 25.7 |
| 2a (C) | 173.3 |
| 2b (CH2) | 34.9 |
| 2c (CH2) | 32.6 |
| 2d (CH2) | 32.4 |
| 2e (CH2) | 30.4 |
| 2f (CH2) | 30.2 |
| 2g (CH2) | 30.1 |
| 2h (CH3) | 14.6 |
| 18a (C) | 169.8 |
| 18b (CH3) | 21.2 |
| 19a (C) | 170.4 |
| 19b (CH3) | 22 |
