ACETYLSHIKONIN(24502-78-1) IR1
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
-
![](https://www.chemicalbook.com/Spectrum/24502-78-1_1HNMR_0.jpg)
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 1.580
Spectral Code: 1H NMR : 400 MHz in CDCl3
-
![](https://www.chemicalbook.com/Spectrum/24502-78-1_13CNMR_0.jpg)
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 *2
Spectral Code: 13C NMR : in CDCl3
-
![](https://www.chemicalbook.com/Spectrum/24502-78-1_IR1_0.jpg)
Spectral Code: IR : nujol mull