17-Methyltestosterone(58-18-4) 1H NMR
Product Name17-Methyltestosterone
CAS58-18-4
Molecular FormulaC20H30O2
Molecular Weight302.46
InChIInChI=1/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/s3
InChIKey GCKMFJBGXUYNAG-FCUXHWBUNA-N
SmilesC[C@]12CCC(=O)C=C1CC[C@@]1([H])[C@]3([H])CC[C@@](O)(C)[C@@]3(C)CC[C@]21[H] |&1:1,10,12,16,19,23,r|
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MassMS-NW-2476 17alpha-methyltestosterone C20H30O2 (Mass of molecular ion: 302)
Source Temperature: 210 °C Sample Temperature: 210 °C Direct, 75 eV
15.0 2.6 17.0 5.3 18.0 26.5 27.0 14.8 28.0 8.7 29.0 18.8 31.0 1.3 39.0 21.8 40.0 4.4 41.0 51.2 42.0 2.7 43.0 70.1 44.0 1.8 45.0 2.9 50.0 1.1 51.0 6.2 52.0 4.0 53.0 21.8 54.0 3.5 55.0 37.1 56.0 2.1 57.0 6.9 58.0 9.5 59.0 2.3 63.0 2.7 64.0 1.4 65.0 13.4 66.0 5.2 67.0 33.2 68.0 5.1 69.0 10.7 71.0 41.2 72.0 9.1 76.0 1.1 77.0 34.6 78.0 8.9 79.0 51.5 80.0 7.8 81.0 31.9 82.0 4.2 83.0 7.6 84.0 1.3 85.0 4.6 86.0 1.0 87.0 1.2 89.0 1.5 91.0 58.5 92.0 11.1 93.0 46.6 94.0 13.4 95.0 37.6 96.0 6.7 97.0 12.7 98.0 1.7 99.0 3.1 102.0 1.2 103.0 4.9 104.0 5.4 105.0 47.5 106.0 15.5 107.0 51.0 108.0 26.6 109.0 31.7 110.0 6.3 111.0 11.4 112.0 1.4 113.0 3.6 115.0 7.9 116.0 3.6 117.0 13.4 118.0 7.2 119.0 33.8 120.0 22.1 120.5 3.1 121.0 48.0 122.0 44.1 123.0 37.6 124.0 100.0 125.0 12.8 126.0 1.2 127.0 1.9 128.0 6.1 129.0 8.0 130.0 4.4 131.0 18.4 132.0 8.6 133.0 29.2 134.0 18.4 135.0 20.4 136.0 13.4 137.0 23.0 138.0 6.8 139.0 1.2 141.0 3.9 142.0 3.0 143.0 10.2 144.0 6.0 145.0 28.6 146.0 11.6 147.0 33.5 148.0 24.7 149.0 26.5 150.0 6.3 151.0 3.2 152.0 1.3 153.0 1.4 154.0 1.1 155.0 4.0 156.0 5.0 157.0 10.0 158.0 13.2 159.0 20.5 160.0 25.0 161.0 47.0 162.0 14.5 163.0 14.2 164.0 2.5 165.0 3.7 166.0 1.8 167.0 1.4 168.0 1.0 169.0 3.4 170.0 3.0 171.0 9.8 172.0 5.5 173.0 13.3 174.0 11.1 175.0 11.2 176.0 6.9 177.0 4.4 178.0 4.0 179.0 15.2 180.0 2.7 181.0 2.0 183.0 2.8 184.0 3.1 185.0 7.9 186.0 4.8 187.0 14.2 188.0 5.2 189.0 10.7 190.0 4.0 191.0 1.1 195.0 2.3 197.0 2.4 198.0 3.0 199.0 11.6 200.0 6.8 201.0 6.4 202.0 20.1 203.0 6.0 204.0 2.3 209.0 2.3 210.0 1.4 211.0 5.9 212.0 1.9 213.0 8.5 214.0 3.2 215.0 3.2 216.0 2.4 217.0 7.3 218.0 1.5 223.0 1.0 224.0 1.1 225.0 2.0 226.0 4.4 227.0 10.7 228.0 5.2 229.0 20.0 230.0 4.3 231.0 5.2 232.0 6.1 233.0 1.2 240.0 4.9 241.0 4.6 242.0 11.0 243.0 2.8 244.0 6.2 245.0 16.5 246.0 3.3 251.0 4.0 256.0 1.4 260.0 5.6 261.0 1.2 266.0 7.0 267.0 3.2 269.0 29.2 270.0 6.3 282.0 1.5 284.0 17.4 285.0 4.0 287.0 3.9 302.0 38.6 303.0 8.8
400 MHz in CDCl3
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1H NMR 399.65 MHz C20 H30 O2 0.051 g : 0.5 ml CDCl3 17alpha-methyltestosterone 
Assign. Shift(ppm)
A 5.732 B 2.427 C 2.396 D 2.348 E 2.280 F 2.038 G 1.859 J 1.842 K 1.758 L 1.702 M 1.621 N 1.612 O 1.609 P 1.551 Q 1.447 R 1.314 S 1.303 T 1.217 U 1.206 V 1.201 W 1.011 X 0.920 Y 0.909 Z 1.6 assigned by 600MHz spectrum and C-H and H-H COSY,NOESY and LAOCN program. K.HAYAMIZU ET AL,MAGN.RESON.CHEM.,28,250 (1990).
Hz ppm Int.2292.11 5.736 167 2291.14 5.733 172 2290.41 5.732 170 975.22 2.441 52 972.66 2.434 84 971.19 2.431 48 970.34 2.428 54 969.36 2.426 45 967.65 2.422 84 961.91 2.407 56 960.08 2.403 60 958.37 2.399 112 956.67 2.394 65 954.71 2.389 66 953.37 2.386 95 948.24 2.373 92 946.04 2.368 96 945.07 2.365 83 944.09 2.363 87 943.24 2.361 94 940.92 2.355 95 921.39 2.306 57 919.07 2.300 66 917.24 2.296 67 914.67 2.289 59 825.32 2.066 54 822.02 2.057 62 820.31 2.053 57 817.14 2.045 50 811.89 2.032 63 808.72 2.024 68 806.88 2.019 59 803.71 2.012 47 755.62 1.891 49 752.20 1.883 61 750.37 1.878 55 750.12 1.877 55 747.68 1.871 44 746.83 1.869 45 744.26 1.863 63 742.80 1.859 70 740.36 1.853 86 739.50 1.851 83 737.55 1.846 85 731.32 1.830 44 730.10 1.827 51 726.20 1.818 45 713.13 1.785 58 707.03 1.770 70 703.74 1.761 86 699.22 1.750 48 697.51 1.746 92 694.82 1.739 52 693.12 1.735 51 689.82 1.727 89 683.59 1.711 63 681.03 1.705 73 676.15 1.692 71 667.11 1.670 51 662.23 1.658 71 658.81 1.649 78 655.15 1.640 79 651.49 1.631 133 647.95 1.622 114 647.22 1.620 114 642.58 1.608 99 639.65 1.601 126 638.55 1.598 128 637.45 1.596 123 634.40 1.588 75 632.45 1.583 84 629.15 1.575 98 626.22 1.567 80 620.48 1.553 60 616.94 1.544 70 614.01 1.537 55 586.67 1.468 59 583.01 1.459 47 573.97 1.437 60 570.43 1.428 52 534.18 1.337 106 528.08 1.322 87 522.09 1.307 121 515.99 1.292 99 510.13 1.277 53 504.15 1.262 61 493.16 1.234 103 486.21 1.217 854 482.06 1.207 1000 475.46 1.190 74 474.00 1.187 59 470.58 1.178 44 380.74 0.953 56 376.59 0.943 59 368.77 0.923 87 363.28 0.909 976 357.91 0.896 55 353.52 0.885 44
in CDCl3
KBr disc
nujol mull
