Desoxycorticosterone(64-85-7) IR1
Product NameDesoxycorticosterone
CAS64-85-7
Molecular FormulaC21H30O3
Molecular Weight330.46
InChIInChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1
InChIKey ZESRJSPZRDMNHY-YFWFAHHUSA-N
SmilesC1(=O)C=C2[C@](C)(CC1)[C@]1([H])[C@]([H])([C@@]3([H])[C@@](CC1)(C)[C@@H](C(=O)CO)CC3)CC2
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MassMS-NW-6959 21-hydroxy-4-pregnen-3,20-dione C21H30O3 (Mass of molecular ion: 330)
Source Temperature: 240 °C Sample Temperature: 170 °C Direct, 75 eV
17.0 1.2 18.0 4.0 27.0 3.7 29.0 4.9 31.0 6.7 39.0 5.5 40.0 1.1 41.0 16.5 42.0 1.0 43.0 6.5 51.0 1.6 52.0 1.0 53.0 7.6 54.0 1.1 55.0 17.1 56.0 1.3 57.0 1.3 65.0 4.6 66.0 1.8 67.0 13.2 68.0 1.5 69.0 4.4 71.0 1.1 77.0 12.1 78.0 3.4 79.0 17.3 80.0 2.7 81.0 14.4 82.0 1.8 83.0 3.2 85.0 1.3 86.0 1.8 86.5 1.2 87.0 1.1 91.0 19.5 92.0 3.3 93.0 16.0 93.5 1.7 94.0 3.5 95.0 18.2 96.0 2.0 97.0 3.8 100.0 1.2 100.5 4.3 101.0 1.1 103.0 1.7 104.0 1.3 105.0 14.0 106.0 2.5 107.0 13.7 108.0 3.0 109.0 8.2 110.0 1.2 111.0 2.1 115.0 3.3 116.0 1.4 117.0 5.0 118.0 1.4 119.0 7.7 120.0 2.1 121.0 13.0 121.5 3.8 122.0 4.0 123.0 12.9 124.0 6.0 125.0 1.5 127.0 1.0 128.0 2.2 128.5 1.1 129.0 3.3 130.0 1.4 131.0 6.5 132.0 2.0 133.0 11.6 134.0 3.4 135.0 13.0 135.5 2.0 136.0 3.0 137.0 5.4 139.0 1.0 141.0 1.5 142.0 1.1 143.0 3.8 144.0 1.5 145.0 10.6 146.0 2.4 147.0 29.9 148.0 4.9 149.0 15.4 150.0 2.5 155.0 1.3 157.0 5.2 158.0 1.4 159.0 7.4 160.0 2.0 161.0 13.4 162.0 2.2 163.0 5.7 164.0 1.4 165.0 6.3 166.0 4.8 167.0 1.0 169.0 1.2 171.0 4.6 172.0 2.0 173.0 4.7 174.0 1.4 175.0 6.6 176.0 1.6 177.0 2.1 178.0 1.3 183.0 1.7 185.0 2.2 187.0 3.6 188.0 1.3 189.0 2.4 196.0 2.3 197.0 3.2 198.0 1.0 199.0 1.3 200.0 1.1 201.0 2.1 211.0 1.9 213.0 2.4 215.0 3.1 225.0 1.9 227.0 3.8 228.0 1.4 229.0 7.7 230.0 1.8 243.0 3.2 244.0 2.3 245.0 1.0 253.0 33.8 254.0 7.1 255.0 1.7 269.0 3.0 270.0 2.2 271.0 52.6 272.0 11.2 273.0 1.7 297.0 2.1 299.0 100.0 300.0 22.0 301.0 4.3 312.0 1.7 315.0 1.3 330.0 5.3 331.0 1.3
400 MHz in CDCl3
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1H NMR 399.65 MHz C21 H30 O3 0.045 g : 0.5 ml CDCl3 21-hydroxy-4-pregnen-3,20-dione 
Assign. Shift(ppm)
A 5.738 B *1 4.210 C *1 4.183 D 3.32 E 2.477 F 2.41 G 2.48 to 2.31 I 2.292 J *2 2.235 K 2.036 L 1.951 M 1.874 N *2 1.78 O *3 1.77 P 1.716 Q 1.65 R 1.590 S 1.436 T 1.38 U *3 1.36 V 1.20 W 1.190 X 1.071 Y 0.982 Z 0.694 ASSIGNED BY H-H AND C-H COSY.
Hz ppm Int.2293.21 5.739 183 2292.36 5.736 183 1680.05 4.204 162 1674.07 4.189 170 1326.05 3.319 64 1325.56 3.317 65 1000.12 2.503 53 990.72 2.479 116 985.23 2.466 58 981.81 2.457 74 975.83 2.442 57 973.39 2.436 94 971.07 2.430 49 968.26 2.423 85 967.04 2.420 56 966.19 2.418 59 964.97 2.415 55 964.23 2.413 55 959.11 2.400 127 954.10 2.388 91 952.39 2.384 63 950.20 2.378 87 946.90 2.370 104 946.04 2.368 100 945.19 2.366 110 941.89 2.357 69 924.93 2.315 73 922.49 2.309 74 920.65 2.304 74 918.21 2.298 65 910.28 2.278 54 908.20 2.273 72 906.13 2.268 50 897.34 2.246 70 888.31 2.223 55 886.35 2.218 46 825.07 2.065 45 821.78 2.057 55 820.19 2.053 51 816.89 2.045 45 811.77 2.032 59 808.47 2.023 66 806.76 2.019 58 803.47 2.011 46 785.77 1.967 89 782.59 1.959 51 776.86 1.944 62 774.05 1.937 72 770.87 1.929 43 754.52 1.888 49 744.75 1.864 44 744.02 1.862 45 741.70 1.856 52 721.68 1.806 66 718.99 1.800 92 716.67 1.794 64 710.94 1.779 138 708.37 1.773 86 703.00 1.760 81 699.46 1.751 85 694.21 1.738 59 685.42 1.716 65 680.42 1.703 61 666.75 1.669 44 663.33 1.660 48 649.90 1.627 80 646.24 1.618 78 638.79 1.599 54 635.38 1.590 52 627.44 1.570 60 624.02 1.562 52 587.40 1.470 52 583.86 1.461 44 575.07 1.439 60 573.97 1.437 55 571.53 1.431 68 571.04 1.429 68 569.58 1.426 109 560.91 1.404 121 553.34 1.385 53 551.51 1.380 68 547.73 1.371 76 541.14 1.355 54 538.57 1.348 50 535.16 1.340 64 488.65 1.223 65 481.69 1.206 79 476.07 1.192 1000 471.19 1.180 68 469.48 1.175 51 436.65 1.093 45 436.40 1.092 45 433.23 1.085 42 432.25 1.082 43 400.76 1.003 48 393.19 0.984 54 389.77 0.976 58 277.59 0.695 990
in CDCl3
KBr disc
nujol mull
Hubei Jusheng Technology Co.,Ltd.
China National Standard Pharmaceutical Corporation Limited
Shanghai Acmec Biochemical Technology Co., Ltd.
Shaanxi Didu New Materials Co. Ltd
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.
SHANGHAI KEAN TECHNOLOGY CO., LTD.
Wuhan Fortuna Chemical Co., Ltd