Spektraris NMR
rel-18(S),19(R)-Diacetoxy-18,19-epoxy-2(R)-hexanoyloxy-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-2(R)-hexanoyloxy-5(R),8(S),9(S),10(R)-cleroda-3,13(16),14-triene
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H44O7/c1-8-10-11-12-26(33)36-23-17-24-27(34-21(5)31)37-28(35-22(6)32)30(24)16-14-20(4)29(7,25(30)18-23)15-13-19(3)9-2/h9,17,20,23,25,27-28H,2-3,8,10-16,18H2,1,4-7H3/t20-,23+,25+,27+,28-,29-,30-/m0/s1
InChIKey: InChIKey=CLKYEEBDHIOOKW-AVXWWZKSSA-N
Formula: C30H44O7
Molecular Weight: 516.667305
Exact Mass: 516.308704
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) | 25.9 |
| 2 (CH) | 71 |
| 3 (CH) | 123.1 |
| 4 (C) | 145.1 |
| 5 (C) | 49.3 |
| 6 (CH2) | 30.7 |
| 7 (CH2) | 27.6 |
| 8 (CH) | 37.3 |
| 9 (C) | 37.9 |
| 10 (CH) | 38.6 |
| 11 (CH2) | 27.8 |
| 12 (CH2) | 23.6 |
| 13 (C) | 145.5 |
| 14 (CH) | 140.3 |
| 15 (CH2) | 112.4 |
| 16 (CH2) | 115 |
| 17 (CH3) | 15.5 |
| 18 (CH) | 93.7 |
| 19 (CH) | 98.9 |
| 20 (CH3) | 26.1 |
| 2a (C) | 173.2 |
| 2b (CH2) | 34.8 |
| 2c (CH2) | 24.6 |
| 2d (CH2) | 31.3 |
| 2e (CH2) | 22.3 |
| 2f (CH3) | 13.9 |
| 18a (C) | 169.7 |
| 18b (CH3) | 21.3 |
| 19a (C) | 169.5 |
| 19b (CH3) | 21.2 |
