DEOXYSHIKONIN(43043-74-9) IR1
Product NameDEOXYSHIKONIN
CAS43043-74-9
Molecular FormulaC16H16O4
Molecular Weight272.3
InChIInChI=1S/C16H16O4/c1-9(2)4-3-5-10-8-13(19)14-11(17)6-7-12(18)15(14)16(10)20/h4,6-8,17-18H,3,5H2,1-2H3
InChIKey VOMDIEGPEURZJO-UHFFFAOYSA-N
SmilesC1(=O)C2=C(C(O)=CC=C2O)C(=O)C=C1CC/C=C(\C)/C
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MassMS-IW-3625 5,8-dihydroxy-2-(4-methyl-3-pentenyl)-1,4-naphthoquinone C16H16O4 (Mass of molecular ion: 272)
Source Temperature: 140 °C Sample Temperature: 100 °C Direct, 75 eV
18.0 2.0 27.0 2.5 28.0 1.0 29.0 1.6 39.0 5.7 41.0 44.8 42.0 1.8 43.0 1.6 51.0 3.1 52.0 2.2 53.0 4.8 55.0 1.9 63.0 1.8 65.0 4.0 67.0 2.1 69.0 100.0 70.0 6.7 77.0 2.6 79.0 1.9 81.0 1.3 89.0 1.4 91.0 5.2 102.0 1.1 103.0 1.0 107.0 1.3 108.0 3.7 115.0 1.5 119.0 2.1 121.0 1.6 136.0 1.0 137.0 2.9 147.0 3.0 148.0 1.1 175.0 4.6 176.0 1.8 187.0 1.6 188.0 1.9 189.0 2.4 203.0 4.0 204.0 66.4 205.0 8.9 206.0 2.0 216.0 21.2 217.0 4.0 229.0 17.3 230.0 3.0 239.0 5.3 240.0 1.0 243.0 1.6 254.0 5.9 255.0 1.7 257.0 2.3 272.0 58.3 273.0 10.6 274.0 2.2
400 MHz in CDCl3
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1H NMR 399.65 MHz C16 H16 O4 0.042 g : 0.5 ml CDCl3 5,8-dihydroxy-2-(4-methyl-3-pentenyl)-1,4-naphthoquinone 
Assign. Shift(ppm)
A *1 12.6 B *1 12.4 C 7.18 D 6.822 E 5.140 F 2.620 G 2.298 J 1.698 K 1.603
Hz ppm Int.5035.25 12.600 860 4972.23 12.442 861 2869.30 7.180 940 2868.75 7.179 1000 2727.72 6.826 234 2726.43 6.823 472 2725.33 6.820 242 2063.19 5.163 44 2061.72 5.159 59 2060.26 5.156 48 2058.97 5.152 33 2057.51 5.149 47 2056.04 5.145 95 2054.58 5.141 124 2053.11 5.138 97 2051.83 5.135 52 2050.37 5.131 36 2048.90 5.127 52 2047.44 5.124 63 2046.15 5.120 50 1055.95 2.643 142 1054.86 2.640 149 1048.63 2.624 255 1047.53 2.622 296 1040.75 2.605 188 1039.65 2.602 192 929.57 2.326 71 922.06 2.308 174 914.55 2.289 166 907.22 2.271 61 679.55 1.701 752 678.45 1.698 750 641.27 1.605 829 640.90 1.604 833
in CDCl3
KBr disc
nujol mull
