11ALPHA-HYDROXYMETHYLTESTOSTERONE(1043-10-3) 1H NMR
Product Name11ALPHA-HYDROXYMETHYLTESTOSTERONE
CAS1043-10-3
Molecular FormulaC20H30O3
Molecular Weight318.45
InChIInChI=1/C20H30O3/c1-19-8-7-14(22)9-13(19)3-4-15-16-5-6-17(23)20(16,2)10-12(11-21)18(15)19/h9,12,15-18,21,23H,3-8,10-11H2,1-2H3/t12-,15-,16-,17-,18-,19-,20-/s3
InChIKey UKKUOWGXGJRERB-RQVRVAMJNA-N
SmilesC1(C=C2[C@](C)(CC1)[C@]1([H])[C@]([H])([C@@]3([H])[C@@](C[C@H]1CO)(C)[C@@H](O)CC3)CC2)=O |&1:3,7,9,11,13,15,19,r|
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MassMS2016-05305CW 11alpha,17beta-dihydroxy-17alpha-methyl-4-androsten-3-one C20H30O3 (Mass of molecular ion: 318)
Source Temperature: 245 °C Sample Temperature: 25 °C Direct, 70 eV
15.0 1.0 17.0 1.7 18.0 8.4 27.0 3.9 28.0 5.9 29.0 7.4 31.0 1.4 39.0 7.0 40.0 1.7 41.0 28.6 42.0 1.8 43.0 64.1 44.0 1.9 45.0 2.4 51.0 2.0 52.0 1.4 53.0 12.4 54.0 1.7 55.0 24.8 56.0 1.6 57.0 8.8 58.0 10.1 59.0 2.1 65.0 7.8 66.0 3.4 67.0 21.4 68.0 3.6 69.0 11.9 70.0 2.9 71.0 28.8 72.0 5.8 77.0 25.6 78.0 6.2 79.0 37.2 80.0 6.3 81.0 21.4 82.0 3.6 83.0 9.5 84.0 2.2 85.0 4.7 86.0 1.0 87.0 3.4 89.0 1.1 91.0 48.4 92.0 8.9 93.0 34.8 94.0 14.2 95.0 34.9 96.0 8.7 97.0 11.9 98.0 2.0 99.0 2.7 103.0 5.2 104.0 4.3 105.0 47.5 106.0 18.3 107.0 46.6 108.0 24.8 109.0 44.1 110.0 13.9 111.0 13.7 112.0 5.2 113.0 3.7 114.0 1.0 115.0 8.6 116.0 4.3 117.0 15.6 118.0 9.5 119.0 49.6 120.0 22.0 121.0 55.3 122.0 53.7 123.0 61.6 124.0 100.0 125.0 20.1 126.0 2.0 127.0 2.9 128.0 7.7 129.0 11.8 130.0 5.5 131.0 24.6 132.0 9.1 133.0 31.9 134.0 25.8 135.0 30.6 136.0 19.8 137.0 81.0 138.0 20.0 139.0 3.8 141.0 5.5 142.0 5.0 143.0 20.5 144.0 8.2 145.0 27.0 146.0 11.9 147.0 28.2 148.0 26.8 149.0 25.4 150.0 6.3 151.0 6.0 152.0 3.3 153.0 2.7 154.0 1.7 155.0 8.0 156.0 5.1 157.0 15.0 158.0 18.9 159.0 39.4 160.0 16.5 161.0 27.9 162.0 14.8 163.0 43.1 164.0 14.6 165.0 7.2 166.0 2.4 167.0 2.9 168.0 1.8 169.0 7.9 170.0 4.3 171.0 13.4 172.0 10.4 173.0 20.4 174.0 15.5 175.0 14.6 176.0 11.6 177.0 19.5 178.0 11.6 179.0 6.6 180.0 1.9 181.0 4.6 182.0 2.5 183.0 9.3 184.0 6.0 185.0 15.8 186.0 8.9 187.0 20.0 188.0 11.6 189.0 9.7 190.0 4.7 191.0 7.4 192.0 3.4 193.0 2.8 194.0 7.1 195.0 15.1 196.0 4.0 197.0 10.7 198.0 8.9 199.0 18.2 200.0 16.4 201.0 13.2 202.0 4.5 203.0 5.1 204.0 2.8 205.0 2.7 206.0 2.1 207.0 4.9 208.0 1.9 209.0 8.7 210.0 2.9 211.0 14.7 212.0 7.4 213.0 11.1 214.0 11.4 215.0 18.5 216.0 7.9 217.0 6.9 218.0 3.3 219.0 1.8 220.0 1.3 221.0 1.4 222.0 1.4 223.0 3.4 224.0 7.0 225.0 16.6 226.0 6.9 227.0 31.6 228.0 8.7 229.0 21.8 230.0 12.0 231.0 4.3 232.0 7.9 233.0 6.4 234.0 2.4 235.0 1.1 237.0 1.4 238.0 2.4 239.0 11.9 240.0 12.8 241.0 7.1 242.0 61.2 243.0 31.6 244.0 8.6 245.0 29.9 246.0 6.2 247.0 6.9 248.0 4.2 249.0 5.8 250.0 1.5 253.0 3.2 254.0 4.4 255.0 3.0 256.0 6.4 257.0 8.3 258.0 7.7 259.0 3.2 260.0 7.9 261.0 44.1 262.0 8.5 263.0 2.1 264.0 2.2 265.0 4.4 266.0 1.1 267.0 27.5 268.0 5.8 269.0 1.5 271.0 1.7 272.0 6.9 273.0 2.3 274.0 1.7 275.0 2.0 276.0 1.6 280.0 1.9 281.0 1.3 282.0 36.6 283.0 10.8 284.0 1.8 285.0 27.1 286.0 5.8 290.0 7.1 291.0 1.5 298.0 4.3 299.0 1.7 300.0 80.4 301.0 18.3 302.0 2.8 303.0 2.6 316.0 1.9 318.0 82.9 319.0 20.3 320.0 2.9
400 MHz in CDCl3
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1H NMR 399.65 MHz C20 H30 O3 0.048 g : 0.5 ml CDCl3 11alpha,17beta-dihydroxy-17alpha-methyl-4-androsten-3-one 
Assign. Shift(ppm)
A 5.731 B 4.059 C 2.667 D 2.42 E 2.39 F 2.32 G 2.29 J 2.033 K 1.86 L 1.78 M *1 1.60 N *1 1.37 to 1.30 P 1.334 Q 1.237 R 1.096 S 1.043 T 0.929 J(B,R)=J(B,N)=10.1HZ J(B,K)=4.6HZ J(C,J)=-13.9HZ J(C,D)=J(C,F)=4.5HZ J(F,J)=4.4HZ
Hz ppm Int.2290.53 5.732 207 1624.51 4.065 49 1620.12 4.054 49 1077.76 2.697 37 1073.36 2.686 77 1068.85 2.675 48 1063.84 2.662 46 1059.45 2.651 85 1054.93 2.640 44 991.46 2.481 33 986.69 2.469 34 977.91 2.447 46 974.37 2.439 79 973.27 2.436 69 969.73 2.427 71 967.77 2.422 37 967.41 2.421 38 965.58 2.417 35 965.33 2.416 35 960.82 2.405 90 956.18 2.393 108 953.13 2.385 64 951.66 2.382 58 944.09 2.363 56 940.43 2.354 78 939.45 2.351 75 936.77 2.344 122 932.13 2.333 64 923.58 2.311 88 919.68 2.302 125 917.11 2.295 76 909.18 2.275 39 906.49 2.269 45 828.00 2.072 44 823.61 2.061 47 814.33 2.038 76 809.69 2.026 70 800.42 2.003 39 796.02 1.992 33 757.81 1.897 68 757.08 1.895 69 749.88 1.877 170 747.92 1.872 153 745.12 1.865 209 738.16 1.848 178 733.40 1.836 202 722.78 1.809 87 719.60 1.801 53 716.67 1.794 85 713.38 1.786 66 711.06 1.780 55 708.62 1.774 64 707.64 1.771 62 703.00 1.760 32 702.64 1.759 32 699.34 1.750 34 646.61 1.618 77 642.82 1.609 90 637.70 1.596 88 633.54 1.586 84 629.27 1.575 44 628.66 1.574 45 626.34 1.568 34 624.51 1.563 38 552.98 1.384 32 552.49 1.383 32 548.71 1.373 87 546.02 1.367 51 537.11 1.344 195 533.33 1.335 1000 528.81 1.324 161 526.12 1.317 152 523.93 1.311 122 523.44 1.310 122 521.73 1.306 103 521.36 1.305 104 518.43 1.298 143 515.38 1.290 75 513.31 1.285 58 509.89 1.276 36 506.59 1.268 61 503.78 1.261 48 494.51 1.238 757 485.96 1.216 37 485.60 1.216 37 463.99 1.161 32 448.36 1.122 89 437.99 1.096 153 433.11 1.084 44 427.73 1.071 86 424.44 1.063 55 420.90 1.054 51 411.38 1.030 46 408.08 1.022 45 407.84 1.021 45 388.18 0.972 35 371.46 0.930 902
in CDCl3
KBr disc
