CORTICOSTERONE(50-22-6) 1H NMR
Product NameCORTICOSTERONE
CAS50-22-6
Molecular FormulaC21H30O4
Molecular Weight346.47
InChIInChI=1/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/s3
InChIKey OMFXVFTZEKFJBZ-XVNLPMAENA-N
SmilesC[C@]12CCC(=O)C=C1CC[C@@]1([H])[C@]3([H])CC[C@H](C(=O)CO)[C@@]3(C)C[C@H](O)[C@]21[H] |&1:1,10,12,16,21,24,26,r|
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MassMS-IW-1385 corticosterone C21H30O4 (Mass of molecular ion: 346)
Source Temperature: 200 °C Sample Temperature: 200 °C Direct, 75 eV
27.0 1.5 29.0 2.5 31.0 2.8 39.0 2.0 41.0 7.0 43.0 4.6 53.0 2.4 55.0 7.7 65.0 1.6 67.0 4.4 69.0 2.5 77.0 4.9 78.0 1.2 79.0 7.4 80.0 1.2 81.0 7.2 83.0 1.7 85.0 1.0 91.0 9.7 92.0 2.3 93.0 7.2 94.0 1.4 95.0 7.5 96.0 1.1 97.0 2.9 99.0 1.2 99.5 1.2 103.0 1.0 105.0 8.0 106.0 2.4 107.0 8.5 108.0 1.7 109.0 5.2 111.0 1.5 113.0 1.6 115.0 1.9 117.0 3.4 119.0 5.9 120.0 2.2 120.5 1.7 121.0 10.4 122.0 3.5 123.0 6.5 124.0 4.1 125.0 1.4 128.0 1.8 129.0 3.0 130.0 1.3 131.0 6.1 132.0 1.2 133.0 8.2 134.0 2.3 135.0 6.9 136.0 1.8 137.0 3.7 141.0 1.4 142.0 1.1 143.0 5.1 144.0 1.9 145.0 21.2 146.0 3.7 147.0 11.4 148.0 2.5 149.0 4.9 155.0 3.1 156.0 1.0 157.0 4.7 158.0 1.4 159.0 9.1 160.0 2.2 161.0 15.4 162.0 3.0 163.0 7.0 164.0 1.2 169.0 2.9 170.0 1.0 171.0 5.1 172.0 1.4 173.0 9.9 174.0 2.3 175.0 9.6 176.0 1.7 177.0 1.2 181.0 1.6 183.0 2.4 184.0 1.0 185.0 3.7 186.0 1.3 187.0 4.0 188.0 1.1 189.0 3.3 191.0 1.1 195.0 2.8 197.0 1.9 199.0 4.3 200.0 1.2 201.0 2.8 209.0 3.1 211.0 4.8 212.0 1.3 213.0 6.2 214.0 1.4 215.0 1.6 223.0 1.9 225.0 3.1 226.0 1.1 227.0 21.0 228.0 4.5 229.0 1.8 237.0 1.1 239.0 1.5 241.0 4.1 242.0 1.6 243.0 2.3 251.0 13.5 252.0 3.4 253.0 1.7 255.0 1.5 267.0 2.8 268.0 1.5 269.0 81.1 270.0 17.7 271.0 3.1 279.0 1.8 285.0 2.6 286.0 1.6 287.0 3.5 295.0 1.2 297.0 4.3 298.0 1.4 299.0 1.2 310.0 1.2 312.0 1.4 313.0 2.8 315.0 100.0 316.0 22.9 317.0 4.6 328.0 6.6 329.0 1.8 346.0 1.0 347.0 1.4
400 MHz in CDCl3
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1H NMR 399.65 MHz C21 H30 O4 0.035 g : 0.5 ml CDCl3 corticosterone 
Assign. Shift(ppm)
A 5.680 B 4.419 C *1 4.21 D *1 4.18 E 3.36 F 2.49 G 2.48 J 2.410 K 2.358 L 2.26 to 2.19 M 2.110 N 2.02 P 2.01 Q 1.85 R 1.84 to 1.72 S 1.594 T 1.448 U 1.42 V 1.15 W 1.09 X 1.000 Y 0.930 ASSIGNED BY COSY. J(B,S)=3.2HZ. J(B,M)=2.8HZ. J(B,X)=3.5HZ. J(C,D)=-18.8HZ. J(C,E)=4.3HZ. J(D,E)=3.3HZ. J(G,K)=-16.6HZ. J(G,Q)=13.6HZ. J(K,Q)=4.7HZ. J(M,S)=-13.8HZ. J(N,X)=11.0HZ. J(P,N)=4.0HZ.
Hz ppm Int.2270.87 5.683 171 2269.65 5.680 169 1767.09 4.422 77 1764.28 4.415 75 1680.79 4.206 93 1680.54 4.206 93 1676.76 4.196 109 1674.68 4.191 109 1671.14 4.182 94 1346.19 3.369 41 1345.70 3.368 42 1345.34 3.367 42 1341.80 3.358 64 1338.50 3.350 39 1337.77 3.348 38 1009.03 2.525 47 1004.15 2.513 42 999.88 2.502 45 998.17 2.498 49 995.12 2.490 70 992.55 2.484 90 990.36 2.479 53 987.43 2.471 66 985.96 2.468 44 978.64 2.449 88 973.51 2.436 78 963.13 2.410 107 954.22 2.388 59 951.66 2.382 47 947.14 2.370 88 943.12 2.360 51 930.54 2.329 48 908.69 2.274 50 906.86 2.270 60 904.17 2.263 77 902.22 2.258 60 894.53 2.239 98 892.94 2.235 119 888.18 2.223 95 886.11 2.218 61 883.91 2.212 81 881.96 2.207 54 879.76 2.202 73 875.37 2.191 76 872.80 2.184 42 870.12 2.178 110 851.81 2.132 78 849.00 2.125 77 838.01 2.097 89 835.33 2.091 84 819.09 2.050 44 816.89 2.045 38 814.94 2.040 46 812.87 2.034 66 808.96 2.025 82 805.42 2.016 46 803.10 2.010 50 799.93 2.002 98 796.51 1.994 49 756.35 1.893 38 751.83 1.882 42 742.80 1.859 74 738.40 1.848 67 732.91 1.834 46 730.10 1.827 61 723.75 1.811 91 722.66 1.809 89 721.68 1.806 87 717.29 1.795 58 715.21 1.790 84 708.62 1.774 49 705.44 1.766 48 703.25 1.760 43 699.34 1.750 77 696.04 1.742 61 644.90 1.614 64 641.72 1.606 68 631.23 1.580 59 627.93 1.572 53 583.98 1.462 64 578.98 1.449 1000 572.51 1.433 57 565.80 1.416 44 560.18 1.402 39 458.13 1.147 45 453.61 1.136 47 451.17 1.129 40 448.00 1.121 40 440.55 1.103 60 437.01 1.094 40 436.16 1.092 41 427.86 1.071 40 423.34 1.060 39 406.86 1.019 69 403.56 1.010 66 395.87 0.991 68 392.58 0.983 64 371.83 0.931 782
in CDCl3
KBr disc
nujol mull
