Pregnenolone(145-13-1) IR2
Product NamePregnenolone
CAS145-13-1
Molecular FormulaC21H32O2
Molecular Weight316.48
InChIInChI=1/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/s3
InChIKey ORNBQBCIOKFOEO-ZUDMQCANNA-N
Smiles[C@@]12(CC[C@]3(C)[C@H](CC[C@@]3([H])[C@]1([H])CC=C1C[C@@H](O)CC[C@]21C)C(C)=O)[H] |&1:0,3,5,8,10,16,20,r|
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MassMS-NW-2172 3beta-hydroxy-5-pregnen-20-one C21H32O2 (Mass of molecular ion: 316)
Source Temperature: 230 °C Sample Temperature: 140 °C Direct, 75 eV
15.0 1.8 17.0 2.4 18.0 12.2 27.0 4.8 28.0 6.3 29.0 7.7 39.0 6.5 40.0 1.3 41.0 22.2 42.0 1.1 43.0 100.0 44.0 2.5 45.0 2.0 51.0 1.9 52.0 1.0 53.0 8.3 54.0 1.0 55.0 19.3 56.0 1.1 57.0 3.3 65.0 5.1 66.0 1.6 67.0 19.5 68.0 2.4 69.0 5.6 71.0 13.0 77.0 13.2 78.0 4.1 79.0 24.8 80.0 3.9 81.0 23.8 82.0 2.5 83.0 4.3 84.0 5.0 85.0 38.8 86.0 2.5 91.0 31.5 92.0 8.1 93.0 25.1 94.0 6.6 95.0 21.6 96.0 2.7 97.0 3.2 99.0 1.3 103.0 2.5 104.0 2.5 105.0 31.0 106.0 11.2 107.0 37.5 108.0 10.0 109.0 11.5 110.0 1.7 111.0 2.9 113.0 1.0 115.0 4.6 116.0 2.4 117.0 11.0 118.0 5.7 119.0 20.1 120.0 18.4 121.0 29.1 122.0 6.3 123.0 4.5 124.0 4.8 125.0 7.8 127.0 1.1 128.0 4.1 129.0 6.7 130.0 3.3 131.0 16.6 132.0 5.9 133.0 20.6 134.0 6.3 135.0 9.8 136.0 2.4 137.0 5.4 138.0 2.8 139.0 1.2 141.0 3.5 142.0 2.3 143.0 12.9 144.0 5.4 145.0 30.1 146.0 9.2 147.0 23.1 148.0 6.3 149.0 6.4 150.0 1.4 151.0 2.6 152.0 1.0 155.0 2.8 156.0 1.7 157.0 9.1 158.0 8.2 159.0 24.8 160.0 11.3 161.0 24.6 162.0 4.5 163.0 6.5 164.0 1.3 165.0 1.6 169.0 3.5 170.0 1.6 171.0 7.6 172.0 3.7 173.0 11.3 174.0 3.6 175.0 5.0 176.0 2.8 177.0 7.8 178.0 2.7 179.0 1.8 181.0 1.1 183.0 4.4 184.0 1.5 185.0 7.4 186.0 2.4 187.0 15.3 188.0 3.0 189.0 5.7 190.0 3.0 191.0 3.6 192.0 2.6 193.0 1.3 195.0 1.9 197.0 3.2 198.0 1.5 199.0 6.2 200.0 2.2 201.0 3.7 202.0 1.3 203.0 1.9 204.0 7.2 205.0 23.0 206.0 4.4 207.0 1.5 209.0 3.7 210.0 1.0 211.0 3.8 212.0 2.0 213.0 26.1 214.0 6.4 215.0 4.6 216.0 2.0 217.0 2.4 218.0 1.5 223.0 1.5 225.0 3.7 226.0 1.3 227.0 6.0 228.0 5.8 229.0 4.8 230.0 3.9 231.0 32.3 232.0 7.0 233.0 1.1 239.0 4.2 240.0 3.4 241.0 6.0 242.0 1.6 243.0 3.2 244.0 4.2 245.0 2.2 246.0 2.6 253.0 3.1 254.0 1.4 255.0 16.3 256.0 9.1 257.0 5.5 258.0 3.4 259.0 3.4 265.0 7.7 266.0 2.0 269.0 2.3 270.0 2.4 271.0 1.2 272.0 2.7 273.0 4.4 274.0 1.2 280.0 2.5 281.0 1.3 282.0 1.1 283.0 39.2 284.0 8.8 285.0 1.4 296.0 1.5 297.0 1.0 298.0 91.6 299.0 20.8 300.0 3.4 301.0 11.6 302.0 2.8 314.0 1.2 316.0 69.0 317.0 15.7 318.0 2.1
400 MHz in CDCl3
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1H NMR 399.65 MHz C21 H32 O2 0.049 g : 0.5 ml CDCl3 3beta-hydroxy-5-pregnen-20-one 
Assign. Shift(ppm)
A 5.350 B 3.529 C 2.538 D 2.31 E 2.24 F *1 2.18 G 2.128 J 2.05 K 2.00 L 2.24 M 1.86 N *1 1.70 to 1.63 P 1.64 Q 1.58 to 1.51 R 1.48 to 1.45 S *1 1.21 T 1.15 U 1.10 V 1.009 W 1.00 X 0.630 ASSIGNED BY H-H AND C-H COSY.
Hz ppm Int.2140.87 5.357 59 2138.79 5.352 43 2137.57 5.349 42 2135.50 5.344 56 2133.79 5.340 31 1409.18 3.527 35 1022.95 2.560 37 1014.04 2.538 76 1005.13 2.516 33 919.43 2.301 42 917.85 2.297 44 914.55 2.289 44 912.35 2.283 42 907.23 2.271 32 905.03 2.265 30 896.00 2.242 33 894.04 2.238 37 877.69 2.197 42 875.61 2.191 40 866.46 2.169 46 865.11 2.165 35 861.82 2.157 31 855.59 2.141 38 850.71 2.129 1000 826.05 2.067 55 823.24 2.060 40 817.63 2.046 38 815.06 2.040 47 813.23 2.035 33 812.74 2.034 32 811.28 2.030 33 810.30 2.028 35 807.62 2.021 31 797.97 1.997 39 797.61 1.996 39 793.95 1.987 165 749.76 1.877 51 746.70 1.869 67 737.18 1.845 68 735.84 1.842 69 732.30 1.833 46 675.54 1.691 34 672.85 1.684 57 671.51 1.681 57 667.11 1.670 38 664.79 1.664 56 663.45 1.661 51 662.72 1.659 49 657.84 1.647 47 654.54 1.638 41 652.47 1.633 32 650.02 1.627 32 648.32 1.623 50 646.73 1.619 58 644.04 1.612 39 642.82 1.609 40 639.04 1.599 30 631.35 1.580 38 628.30 1.573 30 616.46 1.543 33 614.50 1.538 58 612.06 1.532 63 610.11 1.527 49 607.18 1.520 39 601.93 1.507 67 598.27 1.497 79 596.44 1.493 51 592.16 1.482 46 587.89 1.472 126 583.74 1.461 48 580.08 1.452 45 578.25 1.447 59 500.73 1.253 54 484.38 1.213 38 474.37 1.187 30 468.38 1.172 36 464.60 1.163 30 452.03 1.132 34 449.10 1.124 30 439.70 1.101 40 435.79 1.091 34 409.67 1.026 32 403.56 1.010 633 399.78 1.001 37 398.19 0.997 35 394.17 0.987 37 393.55 0.985 37 252.32 0.632 662
in CDCl3
KBr disc
nujol mull
4880 A,200 M,powder
