BRASSIDIC ACID(506-33-2) IR1
Molecular FormulaC22H42O2
Molecular Weight338.57
InChIInChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9+
InChIKey DPUOLQHDNGRHBS-MDZDMXLPSA-N
SmilesC(O)(=O)CCCCCCCCCCC/C=C/CCCCCCCC
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Assign. Shift(ppm)
A 10.94
B *1 5.39
C *1 5.38
D 2.33
E 2.12 to 1.80
F 1.63
G 1.5 to 1.10
J 0.88
Spectral Code: 1H NMR : 90 MHz in CDCl3
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ppm Int. Assign.
180.59 443 1
130.38 870 2
34.19 322 3
32.67 791 4
31.98 409 5
29.72 965 6
29.66 978 7
8 *
29.57 1000 9 *
10
29.51 674 11
29.39 665 12
29.24 887 13
29.15 465 14
24.73 361 15
22.74 409 16
14.13 326 17
Spectral Code: 13C NMR : in CDCl3
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Spectral Code: IR : KBr disc