BISNORCHOLENALDEHYDE(3986-89-8) MS
Product NameBISNORCHOLENALDEHYDE
CAS3986-89-8
Molecular FormulaC22H32O2
Molecular Weight328.49
InChIInChI=1S/C22H32O2/c1-14(13-23)18-6-7-19-17-5-4-15-12-16(24)8-10-21(15,2)20(17)9-11-22(18,19)3/h12-14,17-20H,4-11H2,1-3H3/t14-,17+,18-,19+,20+,21+,22-/m1/s1
InChIKey XVPJEGGIGJLDQK-HOFZUOGSSA-N
SmilesC1(=O)C=C2[C@](C)(CC1)[C@]1([H])[C@]([H])([C@@]3([H])[C@@](CC1)(C)[C@@H]([C@@H](C=O)C)CC3)CC2
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MassMS-KW-0209 3-oxo-4-pregnen-20beta-aldehyde C22H32O2 (Mass of molecular ion: 328)
Source Temperature: 200 °C Sample Temperature: 160 °C Direct, 75 eV
18.0 3.0 27.0 2.2 28.0 2.0 29.0 6.0 30.0 1.0 39.0 3.5 41.0 15.7 43.0 9.0 53.0 5.5 55.0 19.9 56.0 1.2 57.0 2.4 65.0 3.2 66.0 1.3 67.0 12.7 68.0 1.7 69.0 5.7 71.0 1.2 77.0 9.4 78.0 2.3 79.0 16.9 80.0 2.8 81.0 14.7 82.0 1.9 83.0 3.3 85.0 1.0 86.0 1.1 91.0 17.0 92.0 3.4 93.0 16.8 94.0 6.4 95.0 15.3 96.0 3.0 97.0 3.5 99.0 1.0 100.0 1.2 103.0 1.4 104.0 1.1 105.0 14.8 106.0 5.1 107.0 17.9 107.5 1.2 108.0 5.9 109.0 13.6 110.0 3.2 111.0 3.7 115.0 2.2 116.0 1.1 117.0 4.6 118.0 2.1 119.0 10.9 120.0 6.3 121.0 14.7 122.0 9.4 123.0 13.0 124.0 100.0 125.0 10.3 128.0 2.0 129.0 3.0 130.0 1.4 131.0 9.0 132.0 3.7 133.0 13.4 134.0 11.6 135.0 11.1 136.0 5.2 137.0 7.8 138.0 2.0 139.0 1.1 141.0 1.4 142.0 1.1 143.0 3.6 144.0 2.2 145.0 8.6 146.0 7.5 147.0 19.2 148.0 10.5 149.0 9.6 150.0 2.5 151.0 1.4 155.0 1.7 157.0 3.1 158.0 1.7 159.0 6.7 160.0 2.7 161.0 7.2 162.0 3.5 163.0 4.9 164.0 1.2 165.0 1.1 169.0 1.5 171.0 3.2 172.0 1.9 173.0 5.6 174.0 3.9 175.0 5.5 176.0 3.1 177.0 4.9 178.0 1.2 183.0 1.6 184.0 1.1 185.0 4.9 186.0 2.7 187.0 10.7 188.0 3.0 189.0 3.3 190.0 1.3 191.0 1.9 197.0 1.5 199.0 2.3 200.0 1.6 201.0 3.6 202.0 2.6 203.0 1.7 204.0 3.9 205.0 5.8 206.0 1.3 211.0 3.1 212.0 1.1 213.0 3.5 214.0 1.3 215.0 4.1 216.0 1.8 217.0 1.1 225.0 2.4 226.0 1.7 227.0 3.8 228.0 12.1 229.0 14.4 230.0 4.3 231.0 1.4 237.0 1.0 243.0 8.3 244.0 5.4 245.0 2.8 249.0 1.3 251.0 2.6 252.0 1.2 253.0 2.5 255.0 3.5 256.0 1.1 257.0 4.4 258.0 3.8 267.0 1.3 268.0 2.3 269.0 6.4 270.0 4.7 271.0 6.8 272.0 1.9 280.0 1.0 281.0 1.0 282.0 1.0 283.0 1.5 285.0 1.3 286.0 19.4 287.0 4.4 295.0 2.1 298.0 1.9 299.0 1.6 300.0 2.5 310.0 3.3 311.0 1.2 313.0 3.5 328.0 39.8 329.0 10.2 330.0 1.5
400 MHz in CDCl3
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1H NMR 399.65 MHz C22 H32 O2 0.041 g : 0.5 ml CDCl3 3-oxo-4-pregnen-20beta-aldehyde 
Assign. Shift(ppm)
A 9.575 B 5.731 C 2.43 to 2.37 D 2.283 E 2.03 F 1.99 G 1.89 J 1.85 K 1.70 L 1.58 to 1.54 M 1.43 N 1.25 P 1.196 Q 1.131 R 1.06 S 0.96 T 0.767 PARTIALLY ASSIGNED BY C-H COSY.
Hz ppm Int.3828.43 9.580 300 3825.07 9.572 291 2290.95 5.733 177 2290.04 5.731 182 974.58 2.439 44 971.98 2.433 90 969.85 2.427 53 966.95 2.420 78 962.83 2.410 56 961.15 2.405 64 957.64 2.397 168 954.44 2.389 84 952.76 2.384 101 950.93 2.380 79 947.42 2.371 161 943.91 2.362 149 941.93 2.357 119 921.33 2.306 63 918.73 2.299 69 916.90 2.295 71 914.31 2.288 63 906.52 2.269 36 904.08 2.263 40 902.25 2.258 38 821.84 2.057 43 818.63 2.049 53 816.96 2.045 51 813.60 2.036 45 808.41 2.023 61 805.21 2.015 95 803.53 2.011 84 800.63 2.004 95 797.88 1.997 51 792.08 1.982 47 788.57 1.974 68 785.22 1.965 43 756.23 1.893 51 752.56 1.884 65 750.43 1.878 69 746.92 1.869 85 743.71 1.861 65 739.90 1.852 41 737.30 1.845 68 734.25 1.838 52 697.33 1.745 41 691.83 1.732 57 683.75 1.711 85 681.76 1.706 68 678.86 1.699 97 674.59 1.688 37 671.69 1.681 56 669.40 1.675 78 664.67 1.664 38 618.59 1.548 100 607.30 1.520 38 602.26 1.507 114 592.50 1.483 57 589.45 1.475 57 585.63 1.466 52 576.63 1.443 61 575.56 1.441 64 572.81 1.434 55 567.17 1.420 55 565.34 1.415 56 563.96 1.412 62 554.20 1.387 57 513.46 1.285 44 509.34 1.275 44 500.95 1.254 78 496.37 1.243 85 490.11 1.227 73 488.28 1.222 54 483.86 1.211 100 478.06 1.197 1000 472.41 1.183 69 466.31 1.167 41 460.36 1.152 48 455.63 1.141 651 448.76 1.123 631 439.91 1.101 75 436.25 1.092 41 432.59 1.083 61 428.92 1.074 88 427.25 1.070 89 422.06 1.057 81 420.23 1.052 58 416.26 1.042 63 414.12 1.037 53 409.55 1.025 60 398.10 0.997 62 393.98 0.986 46 387.27 0.970 54 386.05 0.966 59 383.15 0.959 55 381.77 0.956 51 375.21 0.939 40 370.94 0.929 37 306.70 0.768 956
in CDCl3
