Brassidic acid(506-33-2) 1H NMR
Product NameBrassidic acid
CAS506-33-2
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 0.88Spectral 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 17Spectral Code: 13C NMR : in CDCl3
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Spectral Code: IR : KBr disc
