a,b-Unsymmetrical 1,2-ethanediol DHA acetal dimer

a,b-Unsymmetrical 1,2-ethanediol DHA acetal dimer

Common Name: a,b-Unsymmetrical 1,2-ethanediol DHA acetal dimer

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C32H50O10/c1-17-7-9-23-19(3)25(35-27-31(23)21(17)11-13-29(5,37-27)39-41-31)33-15-16-34-26-20(4)24-10-8-18(2)22-12-14-30(6)38-28(36-26)32(22,24)42-40-30/h17-28H,7-16H2,1-6H3/t17-,18-,19-,20-,21+,22+,23+,24+,25-,26+,27-,28-,29+,30+,31-,32-/m1/s1

InChIKey: InChIKey=ROQIHFFCAPNSHV-SWXFGRMDSA-N

Formula: C32H50O10

Molecular Weight: 594.734636

Exact Mass: 594.340398

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Galal, A.M., Gul, W., Slade, D., Ross, S.A., Feng, S., Hollingshead, M.G., Alley, M.C., Kaur, G., ElSohly, M.A. Bioorg Med Chem (2009) 17, 741-51

Species:

Notes: Family : Terpenoids, Type : Sesquiterpenoids, Group : Cadinanes; 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 (CH) 52.99
2 (CH2) 25.08
3 (CH2) 36.85
4 (C) 104.37
5 (CH) 88.26
6 (C) 81.51
7 (CH) 44.9
8 (CH2) 24.77
9 (CH2) 35.08
10 (CH) 37.76
11 (CH) 33.27
12 (CH) 102.44
13 (CH3) 13.41
14 (CH3) 20.72
15 (CH3) 26.55
16 (CH2) 67.67
1' (CH) 52.07
2' (CH2) 25.06
3' (CH2) 36.73
4' (C) 104.62
5' (CH) 91.56
6' (C) 80.67
7' (CH) 45.71
8' (CH2) 22.6
9' (CH2) 34.65
10' (CH) 37.73
11' (CH) 32.99
12' (CH) 100.23
13' (CH3) 12.83
14' (CH3) 20.64
15' (CH3) 26.39
16' (CH2) 68.06