ACETYLSHIKONIN(24502-78-1) IR1
Product NameACETYLSHIKONIN
CAS24502-78-1
Molecular FormulaC18H18O6
Molecular Weight330.33
InChIInChI=1S/C18H18O6/c1-9(2)4-7-15(24-10(3)19)11-8-14(22)16-12(20)5-6-13(21)17(16)18(11)23/h4-6,8,15,20-21H,7H2,1-3H3/t15-/m1/s1
InChIKey WNFXUXZJJKTDOZ-OAHLLOKOSA-N
SmilesC1(=O)C2=C(C(O)=CC=C2O)C(=O)C=C1[C@H](OC(C)=O)C/C=C(/C)\C
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Assign. Shift(ppm)
A *1 12.6 B *1 12.4 C 7.174 D 6.991 E 6.023 F 5.216 G *2 2.619 J *2 2.476 K 2.147 L 1.694 M 1.580Spectral Code: 1H NMR : 400 MHz in CDCl3
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ppm Int. Assign.
178.26 640 1 * 176.76 507 2 * 169.79 596 3 167.39 684 4 # 166.86 685 5 # 148.22 665 6 136.11 733 7 132.85 889 8 *1 132.69 939 9 *1 131.47 809 10 117.69 1000 11 111.80 393 12 #1 111.54 376 13 #1 69.52 905 14 32.82 805 15 25.78 922 16 *2 20.99 732 17 17.95 786 18 *2Spectral Code: 13C NMR : in CDCl3
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Spectral Code: IR : nujol mull
