b,b-Symmetrical cis-1,4-cyclohexanediol DHA acetaldimer

b,b-Symmetrical cis-1,4-cyclohexanediol DHA acetaldimer

Common Name: b,b-Symmetrical cis-1,4-cyclohexanediol DHA acetaldimer

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C36H56O10/c1-19-7-13-27-21(3)29(39-31-35(27)25(19)15-17-33(5,41-31)43-45-35)37-23-9-11-24(12-10-23)38-30-22(4)28-14-8-20(2)26-16-18-34(6)42-32(40-30)36(26,28)46-44-34/h19-32H,7-18H2,1-6H3/t19-,20-,21-,22-,23-,24+,25+,26?,27+,28?,29+,30+,31-,32?,33+,34+,35-,36-/m1/s1

InChIKey: InChIKey=MGJIRTKAVNMUAQ-VWMDHOSQSA-N

Formula: C36H56O10

Molecular Weight: 648.825224

Exact Mass: 648.387348

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) 53.04
2 (CH2) 25.06
3 (CH2) 36.86
4 (C) 104.39
5 (CH) 88.42
6 (C) 81.52
7 (CH) 44.94
8 (CH2) 24.87
9 (CH2) 35.15
10 (CH) 37.92
11 (CH) 31.2
12 (CH) 100.02
13 (CH3) 13.52
14 (CH3) 20.73
15 (CH3) 26.58
16 (CH) 72.72
17 (CH2) 29.7
18 (CH2) 27.41
1' (CH) 53.04
2' (CH2) 25.06
3' (CH2) 36.86
4' (C) 104.39
5' (CH) 88.42
6' (C) 81.52
7' (CH) 44.94
8' (CH2) 24.87
9' (CH2) 35.15
10' (CH) 37.92
11' (CH) 31.2
12' (CH) 100.02
13' (CH3) 13.52
14' (CH3) 20.73
15' (CH3) 26.58
16' (CH) 72.72
17' (CH2) 27.41
18' (CH2) 29.7