Spektraris NMR
rel-18(S),19(R)-diacetoxy-18,19-epoxy-6(R)-hydroxy-2(S)-(3E-hydroxyoctanoyloxy)-5(R),8(S),9(S),10(R)-cleroda-3,13(16),14-triene
Common Name: rel-18(S),19(R)-diacetoxy-18,19-epoxy-6(R)-hydroxy-2(S)-(3E-hydroxyoctanoyloxy)-5(R),8(S),9(S),10(R)-cleroda-3,13(16),14-triene
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C32H48O9/c1-8-10-11-12-23(35)16-28(37)40-24-17-25-29(38-21(5)33)41-30(39-22(6)34)32(25)26(18-24)31(7,14-13-19(3)9-2)20(4)15-27(32)36/h9,17,20,23-24,26-27,29-30,35-36H,2-3,8,10-16,18H2,1,4-7H3/t20-,23+,24+,26+,27+,29+,30-,31-,32-/m0/s1
InChIKey: InChIKey=FCYBOZFXOABHSQ-LYQLMHEISA-N
Formula: C32H48O9
Molecular Weight: 576.719349
Exact Mass: 576.329833
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 |
| 2 (CH) | 67 |
| 3 (CH) | 121.4 |
| 4 (C) | 146.1 |
| 5 (C) | 53.8 |
| 6 (CH) | 73 |
| 7 (CH2) | 37 |
| 8 (CH) | 37.4 |
| 9 (C) | 37.5 |
| 10 (CH) | 36.7 |
| 11 (CH2) | 28.2 |
| 12 (CH2) | 24 |
| 13 (C) | 145.4 |
| 14 (CH) | 140.5 |
| 15 (CH2) | 112.6 |
| 16 (CH2) | 115.5 |
| 17 (CH3) | 14.3 |
| 18 (CH) | 95.8 |
| 19 (CH) | 98.2 |
| 20 (CH3) | 25.4 |
| 2a (C) | 172.4 |
| 2b (CH2) | 42 |
| 2c (CH) | 68.4 |
| 2d (CH2) | 36.8 |
| 2e (CH2) | 29.7 |
| 2f (CH2) | 32 |
| 2g (CH2) | 22.8 |
| 2h (CH3) | 14.2 |
| 18a (C) | 169.9 |
| 18b (CH3) | 21.1 |
| 19a (C) | 170.3 |
| 19b (CH3) | 21.3 |
