1-DEHYDROANDRENOSTERONE(7738-93-4) 1H NMR
Product Name1-DEHYDROANDRENOSTERONE
CAS7738-93-4
Molecular FormulaC19H22O3
Molecular Weight298.38
InChIInChI=1S/C19H22O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h7-9,13-14,17H,3-6,10H2,1-2H3/t13-,14-,17+,18-,19-/m0/s1
InChIKey RZACPWSZIQKVDY-IRIMSJTPSA-N
SmilesC1(=O)C=C2[C@](C)(C=C1)[C@]1([H])[C@]([H])([C@@]3([H])[C@@](CC1=O)(C)C(=O)CC3)CC2
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MassMS-NW-2329 1,4-androstadiene-3,11,17-trione C19H22O3 (Mass of molecular ion: 298)
Source Temperature: 230 °C Sample Temperature: 150 °C Direct, 75 eV
15.0 1.0 17.0 1.8 18.0 9.5 27.0 12.8 28.0 4.7 29.0 6.3 39.0 20.7 40.0 5.1 41.0 36.5 42.0 2.5 43.0 7.9 50.0 2.0 51.0 9.2 52.0 5.0 53.0 17.1 54.0 2.6 55.0 16.7 56.0 1.1 57.0 1.2 63.0 4.8 64.0 2.6 65.0 13.6 66.0 4.3 67.0 16.6 68.0 7.9 69.0 12.9 70.0 1.0 71.0 2.8 75.0 1.2 76.0 1.7 77.0 23.1 78.0 7.8 79.0 18.7 80.0 4.9 81.0 10.6 82.0 4.2 83.0 2.9 85.0 1.4 89.0 2.9 90.0 1.4 91.0 49.0 92.0 13.4 93.0 19.5 94.0 6.1 95.0 7.7 96.0 5.9 97.0 9.8 98.0 1.1 99.0 1.5 102.0 2.0 103.0 6.1 104.0 2.9 105.0 14.7 106.0 6.6 107.0 9.9 108.0 9.0 109.0 5.8 110.0 10.6 111.0 7.3 112.0 1.4 115.0 18.1 116.0 9.0 117.0 22.9 118.0 5.6 119.0 5.5 120.0 7.2 121.0 66.2 122.0 20.1 123.0 4.6 124.0 1.1 127.0 4.3 128.0 9.5 129.0 10.5 130.0 6.2 131.0 47.8 132.0 28.3 133.0 10.5 134.0 19.2 135.0 9.5 136.0 4.0 137.0 1.9 138.0 1.8 139.0 7.0 140.0 1.1 141.0 5.9 142.0 4.1 143.0 7.5 144.0 5.5 145.0 25.1 146.0 11.7 147.0 16.1 148.0 4.4 149.0 3.7 152.0 1.7 153.0 2.2 154.0 1.3 155.0 3.3 156.0 4.8 157.0 9.7 158.0 15.8 159.0 45.2 160.0 86.0 161.0 21.9 162.0 3.3 163.0 2.0 164.0 1.2 165.0 2.9 166.0 1.0 167.0 1.4 168.0 1.3 169.0 3.1 170.0 3.3 171.0 14.0 172.0 9.3 173.0 13.8 174.0 5.6 175.0 1.9 176.0 1.1 177.0 4.2 178.0 1.6 179.0 1.3 181.0 2.4 182.0 1.5 183.0 3.8 184.0 14.7 185.0 19.8 186.0 28.1 187.0 15.3 188.0 5.4 189.0 2.0 194.0 1.1 195.0 3.6 196.0 3.0 197.0 5.4 198.0 5.0 199.0 16.9 200.0 5.8 201.0 1.9 202.0 2.6 207.0 1.0 208.0 1.2 209.0 5.5 210.0 3.3 211.0 6.7 212.0 11.4 213.0 8.0 214.0 5.9 215.0 1.7 221.0 1.6 222.0 7.5 223.0 9.0 224.0 6.5 225.0 5.6 226.0 19.7 227.0 10.1 228.0 3.0 235.0 1.3 236.0 3.9 237.0 8.0 238.0 7.0 239.0 7.9 240.0 7.9 241.0 5.9 242.0 6.4 243.0 1.6 247.0 1.4 251.0 2.6 252.0 7.7 253.0 3.9 254.0 38.7 255.0 18.3 256.0 7.6 257.0 1.6 262.0 2.3 263.0 2.0 265.0 4.6 266.0 1.1 267.0 1.1 269.0 6.6 270.0 24.8 271.0 5.0 272.0 1.1 280.0 14.9 281.0 3.8 283.0 6.7 284.0 1.5 298.0 100.0 299.0 20.8 300.0 5.0
90 MHz in CDCl3
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1H NMR 89.56 MHz C19 H22 O3 0.047 g : 0.5 ml CDCl3 1,4-androstadiene-3,11,17-trione 
Assign. Shift(ppm)
A 7.648 B 6.202 C 6.09 D 2.86 to 1.01 E 1.470 F 0.91
Hz ppm Int.690.44 7.710 148 680.38 7.597 175 561.38 6.269 107 559.44 6.247 136 551.19 6.155 65 549.31 6.134 144 545.81 6.095 112 545.19 6.088 104 544.00 6.075 71 232.94 2.601 86 231.63 2.587 37 230.13 2.570 79 226.31 2.527 52 222.88 2.489 73 220.13 2.458 329 218.31 2.438 138 217.31 2.427 137 212.50 2.373 186 208.63 2.330 56 206.69 2.308 51 205.75 2.298 57 205.31 2.293 60 204.50 2.284 72 202.06 2.257 51 201.56 2.251 51 200.44 2.239 57 199.63 2.230 65 199.19 2.225 65 198.63 2.218 65 198.06 2.212 68 196.31 2.192 58 195.50 2.183 63 194.44 2.172 75 193.88 2.165 75 192.69 2.152 84 192.38 2.149 84 191.06 2.134 87 187.69 2.096 47 186.81 2.086 44 183.06 2.044 142 182.13 2.034 140 181.81 2.031 138 177.19 1.979 35 171.81 1.919 62 171.00 1.910 60 168.69 1.884 42 168.38 1.881 43 167.69 1.873 47 167.31 1.869 47 166.69 1.862 41 161.31 1.802 39 160.31 1.790 51 160.00 1.787 51 157.75 1.762 36 133.50 1.491 52 131.63 1.470 1000 82.06 0.917 576 81.50 0.911 552
in CDCl3
CCl4 solution
KBr disc
nujol mull
