(2E,3S,4S,5R)-2-(2,4-Hexadiyne-1-ylidene)-1,6-dioxaspiro[4.5]decane-3,4-diol

(2E,3S,4S,5R)-2-(2,4-Hexadiyne-1-ylidene)-1,6-dioxaspiro[4.5]decane-3,4-diol

Common Name: (2E,3S,4S,5R)-2-(2,4-Hexadiyne-1-ylidene)-1,6-dioxaspiro[4.5]decane-3,4-diol

Synonyms: (2E,3S,4S,5R)-2-(2,4-Hexadiyne-1-ylidene)-1,6-dioxaspiro[4.5]decane-3,4-diol

CAS Registry Number:

InChI: InChI=1S/C14H16O4/c1-2-3-4-5-8-11-12(15)13(16)14(18-11)9-6-7-10-17-14/h8,12-13,15-16H,6-7,9-10H2,1H3/b11-8+/t12-,13+,14-/m1/s1

InChIKey: InChIKey=YCXFYWBMQJMDBX-WUTXRSFBSA-N

Formula: C14H16O4

Molecular Weight: 248.274974

Exact Mass: 248.104859

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Piochon, M., Legault, J., Gauthier, C., Pichette, A. Phytochemistry (2009) 70, 228-36

Species:

Notes: Family : Polyketides, Type : Acetogenins; 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) 62.7
2 (CH2) 24.5
3 (CH2) 18.5
4 (CH2) 27.3
5 (C) 110.5
6 (CH) 79
7 (CH) 79.3
8 (C) 171.1
9 (CH) 83.7
10 (C) 79.8
11 (C) 70
12 (C) 83.7
13 (C) 64.7
14 (CH3) 4.6