a,b-Unsymmetrical 1,4-butanediol DHA acetal dimer

a,b-Unsymmetrical 1,4-butanediol DHA acetal dimer

Common Name: a,b-Unsymmetrical 1,4-butanediol DHA acetal dimer

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C34H54O10/c1-19-9-11-25-21(3)27(37-29-33(25)23(19)13-15-31(5,39-29)41-43-33)35-17-7-8-18-36-28-22(4)26-12-10-20(2)24-14-16-32(6)40-30(38-28)34(24,26)44-42-32/h19-30H,7-18H2,1-6H3/t19-,20-,21-,22-,23+,24+,25+,26+,27-,28+,29-,30-,31-,32+,33-,34-/m1/s1

InChIKey: InChIKey=VPDQWAVYXGGNCM-IBMBGPLMSA-N

Formula: C34H54O10

Molecular Weight: 622.78787

Exact Mass: 622.371698

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) 53
2 (CH2) 25.1
3 (CH2) 36.85
4 (C) 104.61
5 (CH) 88.28
6 (C) 81.53
7 (CH) 44.89
8 (CH2) 24.88
9 (CH2) 35.06
10 (CH) 37.83
11 (CH) 31.34
12 (CH) 102.37
13 (CH3) 13.41
14 (CH3) 20.73
15 (CH3) 26.58
16 (CH2) 68.61
17 (CH2) 26.95
1' (CH) 52.07
2' (CH2) 25.06
3' (CH2) 36.73
4' (C) 104.62
5' (CH) 91.58
6' (C) 80.72
7' (CH) 45.72
8' (CH2) 22.59
9' (CH2) 34.65
10' (CH) 37.76
11' (CH) 33
12' (CH) 100.49
13' (CH3) 12.97
14' (CH3) 20.65
15' (CH3) 26.43
16' (CH2) 69.14
17' (CH2) 26.76