Santonin(481-06-1) IR1
Molecular FormulaC15H18O3
Molecular Weight246.3
InChIInChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1
InChIKey XJHDMGJURBVLLE-BOCCBSBMSA-N
SmilesO1C(=O)[C@@H](C)[C@]2([H])CC[C@]3(C)C([C@@]12[H])=C(C)C(=O)C=C3
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MassMS2006-03094WA santonin C15H18O3 (Mass of molecular ion: 246)
Source Temperature: 250 °C Sample Temperature: 50 °C Direct, 70 eV
18.0 1.2 27.0 8.9 28.0 1.9 29.0 7.7 39.0 16.9 40.0 3.3 41.0 36.0 42.0 2.0 43.0 5.9 50.0 1.8 51.0 8.2 52.0 3.8 53.0 11.7 54.0 2.1 55.0 14.3 56.0 1.1 57.0 2.0 63.0 4.5 64.0 2.7 65.0 14.7 66.0 3.2 67.0 8.8 68.0 3.3 69.0 12.8 70.0 1.1 71.0 1.7 75.0 1.2 76.0 1.3 77.0 22.2 78.0 6.0 79.0 12.5 80.0 2.4 81.0 3.4 82.0 1.2 83.0 2.6 89.0 2.4 90.0 1.0 91.0 42.5 92.0 6.2 93.0 7.8 94.0 4.5 95.0 4.3 96.0 5.6 97.0 1.7 102.0 1.6 103.0 5.4 104.0 2.0 105.0 15.6 106.0 5.6 107.0 19.0 108.0 8.2 109.0 3.5 110.0 1.2 111.0 1.1 115.0 12.0 116.0 4.5 117.0 8.5 118.0 2.7 119.0 14.6 120.0 7.8 121.0 21.9 122.0 20.4 123.0 5.2 124.0 5.7 127.0 3.6 128.0 9.2 129.0 12.8 130.0 4.8 131.0 9.0 132.0 3.1 133.0 11.8 134.0 21.6 135.0 47.8 136.0 8.8 137.0 1.3 138.0 1.2 141.0 3.2 142.0 2.4 143.0 4.7 144.0 5.0 145.0 19.9 146.0 19.6 147.0 22.2 148.0 11.5 149.0 14.2 150.0 5.9 151.0 1.9 152.0 9.5 153.0 1.7 155.0 2.1 157.0 12.4 158.0 6.9 159.0 11.8 160.0 7.8 161.0 20.2 162.0 13.4 163.0 20.5 164.0 3.1 170.0 1.3 171.0 5.6 172.0 38.4 173.0 100.0 174.0 18.6 175.0 33.6 176.0 5.5 177.0 1.5 178.0 4.5 185.0 10.3 186.0 1.9 187.0 15.4 188.0 3.7 189.0 12.8 190.0 25.1 191.0 22.3 192.0 3.2 199.0 1.3 200.0 6.7 201.0 8.3 202.0 5.2 203.0 25.5 204.0 4.1 213.0 3.3 217.0 3.2 218.0 11.3 219.0 1.7 228.0 2.4 229.0 1.1 231.0 45.8 232.0 7.2 245.0 1.1 246.0 89.5 247.0 15.3 248.0 1.8
400 MHz in CDCl3
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1H NMR 399.65 MHz C15 H18 O3 0.046 g : 0.5 ml CDCl3 santonin 
Assign. Shift(ppm)
A 6.718 B 6.250 C 4.823 D 2.447 E 2.131 F 2.04 G 1.92 J 1.83 K 1.72 L 1.52 M 1.341 N 1.281 ASSIGNED BY C-H COSY
Hz ppm Int.2689.94 6.731 649 2680.05 6.706 710 2502.69 6.263 566 2492.80 6.238 513 1935.42 4.843 87 1934.08 4.840 226 1932.62 4.836 233 1931.27 4.833 99 1924.19 4.815 89 1922.85 4.812 217 1921.51 4.808 220 1920.17 4.805 97 987.55 2.472 97 982.42 2.459 37 980.59 2.454 102 975.46 2.441 93 973.75 2.437 40 968.63 2.424 93 961.67 2.407 30 852.17 2.133 881 850.83 2.129 852 825.56 2.066 41 824.83 2.064 40 823.61 2.061 46 822.39 2.058 44 821.29 2.056 44 820.31 2.053 41 817.87 2.047 36 815.31 2.041 36 812.99 2.035 51 810.55 2.029 54 809.94 2.027 48 808.47 2.023 47 807.50 2.021 42 805.18 2.015 34 783.94 1.962 52 778.08 1.947 57 775.88 1.942 59 774.41 1.938 70 772.09 1.932 56 764.65 1.914 65 762.33 1.908 68 760.99 1.905 78 758.67 1.899 61 750.61 1.879 30 738.53 1.848 71 735.23 1.840 58 727.17 1.820 69 724.00 1.812 59 715.21 1.790 39 712.28 1.783 35 706.67 1.769 37 702.88 1.759 36 693.97 1.737 91 690.19 1.727 77 681.76 1.706 60 681.27 1.705 61 677.98 1.697 54 623.78 1.561 48 619.26 1.550 47 610.84 1.529 70 606.32 1.518 61 597.90 1.497 31 597.41 1.495 31 536.13 1.342 1000 522.34 1.307 36 515.38 1.290 798 508.42 1.273 770
in CDCl3
KBr disc
nujol mull
4880 A,200 M,powder
