Deoxycorticosterone acetate (56-47-3) MS
Product NameDeoxycorticosterone acetate
CAS56-47-3
Molecular FormulaC23H32O4
Molecular Weight372.5
InChIInChI=1S/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3/t17-,18-,19-,20+,22-,23-/m0/s1
InChIKey VPGRYOFKCNULNK-ACXQXYJUSA-N
SmilesC1(=O)C=C2[C@](C)(CC1)[C@]1([H])[C@]([H])([C@@]3([H])[C@@](CC1)(C)[C@@H](C(=O)COC(C)=O)CC3)CC2
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MassMS-NW-2310 21-acetoxy-4-pregnene-3,20-dione C23H32O4 (Mass of molecular ion: 372)
Source Temperature: 240 °C Sample Temperature: 140 °C Direct, 75 eV
15.0 3.3 17.0 1.0 18.0 5.4 27.0 3.9 28.0 2.5 29.0 5.0 39.0 5.0 41.0 16.1 42.0 1.6 43.0 61.3 44.0 1.5 45.0 2.2 51.0 1.3 52.0 1.0 53.0 6.9 54.0 1.0 55.0 17.5 56.0 1.0 57.0 1.2 60.0 1.8 65.0 4.0 66.0 1.6 67.0 14.0 68.0 1.9 69.0 5.1 71.0 1.1 73.0 4.9 77.0 11.3 78.0 3.0 79.0 18.4 80.0 2.7 81.0 17.6 82.0 1.7 83.0 3.5 85.0 1.5 86.0 1.0 87.0 1.7 91.0 18.7 92.0 3.3 93.0 16.9 93.5 1.1 94.0 4.3 95.0 20.5 96.0 2.2 97.0 5.2 100.0 1.1 100.5 2.8 101.0 2.4 103.0 1.8 104.0 1.2 105.0 14.6 106.0 3.0 107.0 16.4 108.0 2.9 109.0 10.3 110.0 1.4 111.0 2.6 115.0 2.5 116.0 1.2 117.0 4.8 118.0 1.6 119.0 9.8 120.0 2.8 121.0 15.2 121.5 3.0 122.0 5.0 123.0 16.1 124.0 14.1 125.0 2.3 128.0 1.8 129.0 4.1 130.0 1.4 131.0 7.9 132.0 2.3 133.0 13.9 134.0 4.2 135.0 18.6 135.5 1.7 136.0 4.8 137.0 7.3 138.0 1.2 139.0 1.0 141.0 1.2 142.0 1.2 143.0 4.2 144.0 1.4 145.0 13.2 146.0 3.3 147.0 40.5 148.0 6.2 149.0 18.8 150.0 2.6 155.0 1.6 157.0 6.3 158.0 1.6 159.0 8.6 160.0 2.4 161.0 17.6 162.0 3.1 163.0 6.6 169.0 1.2 171.0 5.8 172.0 1.9 173.0 6.4 174.0 2.3 175.0 9.6 176.0 2.0 177.0 2.4 183.0 1.6 185.0 2.7 186.0 1.1 187.0 4.2 188.0 1.5 189.0 4.3 190.0 1.0 191.0 1.1 197.0 2.8 199.0 1.7 200.0 1.2 201.0 2.7 211.0 2.1 213.0 3.1 215.0 3.5 225.0 2.1 227.0 6.0 228.0 1.8 229.0 11.0 230.0 2.3 243.0 4.0 244.0 4.4 245.0 1.1 253.0 39.4 254.0 8.3 255.0 2.0 256.0 1.0 257.0 1.1 269.0 6.3 270.0 3.5 271.0 67.5 272.0 15.0 273.0 2.1 297.0 2.4 298.0 1.4 299.0 100.0 300.0 22.3 301.0 3.0 312.0 12.0 313.0 2.9 314.0 1.3 330.0 1.4 372.0 3.8 373.0 1.0
90 MHz in CDCl3
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1H NMR 89.56 MHz C23 H32 O4 0.049 g : 0.5 ml CDCl3 21-acetoxy-4-pregnene-3,20-dione 
Assign. Shift(ppm)
A 5.73 B 4.692 C 4.544 D 2.72 to 0.63 E 2.163 F 1.191 G 0.711
Hz ppm Int.512.63 5.724 101 434.13 4.848 45 417.31 4.660 211 409.94 4.578 206 393.13 4.390 44 226.94 2.534 40 223.69 2.498 48 221.94 2.479 37 221.63 2.475 38 221.31 2.472 38 218.63 2.442 78 218.31 2.438 78 214.31 2.393 63 211.19 2.359 125 209.69 2.342 80 207.19 2.314 148 203.88 2.277 90 200.81 2.243 34 198.13 2.213 33 197.19 2.202 38 193.75 2.164 1000 190.31 2.125 87 186.13 2.079 44 184.63 2.062 56 182.69 2.040 40 181.19 2.024 58 179.75 2.008 41 179.19 2.001 41 177.75 1.985 63 176.44 1.971 64 174.44 1.948 40 172.81 1.930 69 167.13 1.867 56 166.63 1.861 55 164.31 1.835 56 161.81 1.807 47 159.69 1.784 80 157.50 1.759 67 157.00 1.754 71 156.50 1.748 71 155.19 1.733 75 154.75 1.728 76 154.56 1.726 76 152.81 1.707 62 152.50 1.703 62 151.75 1.695 67 151.19 1.689 64 150.63 1.682 63 149.94 1.675 63 149.38 1.668 63 149.06 1.665 61 148.56 1.659 62 148.25 1.656 62 147.44 1.647 64 145.56 1.626 65 143.75 1.606 51 143.38 1.601 51 142.81 1.595 52 142.06 1.587 48 139.88 1.562 67 138.44 1.546 80 138.06 1.542 81 134.31 1.500 50 132.25 1.477 60 129.50 1.446 91 127.50 1.424 47 126.56 1.414 43 124.69 1.393 36 124.38 1.389 36 123.81 1.383 36 120.06 1.341 61 118.25 1.321 43 117.19 1.309 49 116.81 1.305 51 116.25 1.299 52 115.94 1.295 52 115.56 1.291 52 115.00 1.285 51 114.38 1.278 52 113.88 1.272 51 113.25 1.265 50 112.19 1.253 55 111.44 1.245 55 111.00 1.240 56 110.19 1.231 56 106.63 1.191 530 102.25 1.142 53 100.44 1.122 35 99.81 1.115 37 99.44 1.111 37 97.81 1.093 32 96.81 1.081 38 96.50 1.078 37 90.88 1.015 33 90.06 1.006 32 63.69 0.712 531
in CDCl3
KBr disc
nujol mull
4880 A,200 M,powder
