Testosterone acetate(1045-69-8) IR2
Product NameTestosterone acetate
CAS1045-69-8
Molecular FormulaC21H30O3
Molecular Weight330.46
InChIInChI=1/C21H30O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h12,16-19H,4-11H2,1-3H3/t16-,17-,18-,19-,20-,21-/s3
InChIKey DJPZSBANTAQNFN-CRZFGMLKNA-N
Smiles[C@]12([H])CC[C@]3(C)[C@H](CC[C@@]3([H])[C@]1([H])CCC1=CC(=O)CC[C@]21C)OC(=O)C |&1:0,4,6,9,11,21,r|
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MassMS-NW-7361 3-oxo-4-androsten-17beta-yl acetate C21H30O3 (Mass of molecular ion: 330)
Source Temperature: 190 °C Sample Temperature: 170 °C Direct, 75 eV
15.0 1.1 27.0 2.8 29.0 4.5 39.0 6.0 40.0 1.1 41.0 19.1 42.0 1.0 43.0 71.6 44.0 1.9 45.0 1.4 51.0 2.1 52.0 1.4 53.0 9.3 54.0 1.3 55.0 20.3 56.0 1.1 57.0 2.6 60.0 1.2 65.0 6.1 66.0 2.6 67.0 16.0 68.0 1.9 69.0 4.8 71.0 1.5 77.0 19.4 78.0 4.6 79.0 28.2 80.0 4.8 81.0 17.5 82.0 2.3 83.0 4.3 91.0 34.5 92.0 6.6 93.0 26.3 94.0 11.4 95.0 20.5 96.0 4.2 97.0 6.9 103.0 3.4 104.0 3.1 105.0 28.8 106.0 8.0 107.0 22.8 108.0 7.7 109.0 17.2 110.0 5.7 111.0 6.3 115.0 5.0 116.0 2.4 117.0 9.4 118.0 4.3 119.0 19.8 120.0 8.0 121.0 15.4 122.0 11.7 123.0 25.4 124.0 100.0 125.0 11.5 127.0 1.1 128.0 3.6 129.0 5.6 130.0 2.5 131.0 18.2 132.0 8.1 133.0 25.5 134.0 18.9 135.0 10.8 136.0 7.1 137.0 10.3 138.0 3.5 141.0 2.1 142.0 2.0 143.0 5.7 144.0 7.3 145.0 15.0 146.0 30.4 147.0 88.4 148.0 21.9 149.0 12.0 150.0 2.4 151.0 2.4 153.0 1.0 155.0 1.9 156.0 1.3 157.0 5.6 158.0 4.2 159.0 10.9 160.0 6.5 161.0 9.0 162.0 5.8 163.0 4.2 164.0 1.7 165.0 6.9 166.0 1.4 169.0 1.7 170.0 1.3 171.0 5.0 172.0 4.7 173.0 6.0 174.0 5.4 175.0 4.3 176.0 3.0 177.0 2.5 181.0 1.2 183.0 2.0 184.0 1.2 185.0 20.7 186.0 6.0 187.0 7.2 188.0 3.3 189.0 2.9 190.0 1.1 195.0 1.2 197.0 2.2 198.0 1.1 199.0 6.0 200.0 4.2 201.0 3.5 202.0 1.8 203.0 3.5 204.0 1.0 206.0 2.2 207.0 1.7 209.0 1.2 211.0 2.6 212.0 1.2 213.0 15.2 214.0 4.3 215.0 2.8 216.0 1.1 217.0 1.0 225.0 1.1 226.0 2.0 227.0 6.9 228.0 50.5 229.0 12.2 230.0 9.1 231.0 3.4 232.0 1.8 237.0 2.7 241.0 1.7 242.0 3.1 243.0 1.9 244.0 1.4 245.0 17.5 246.0 13.7 247.0 2.8 248.0 1.0 251.0 1.1 252.0 4.1 253.0 2.8 255.0 9.2 256.0 2.1 259.0 1.0 260.0 1.5 268.0 1.4 269.0 2.1 270.0 20.9 271.0 6.6 272.0 1.4 273.0 5.0 274.0 1.7 286.0 1.3 287.0 3.1 288.0 53.6 289.0 11.0 290.0 1.4 302.0 2.7 312.0 1.4 315.0 2.9 330.0 64.1 331.0 16.1 332.0 2.6
400 MHz in CDCl3
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1H NMR 399.65 MHz C21 H30 O3 0.055 g : 0.5 ml CDCl3 3-oxo-4-androsten-17beta-yl acetate 
Assign. Shift(ppm)
A 5.729 B 4.601 C 2.409 D 2.39 E 2.35 F 2.288 G 2.182 J 2.046 K 2.04 L 1.85 M 1.795 N 1.70 P 1.66 Q 1.63 to 1.550 R 1.52 S 1.41 T 1.363 U 1.196 V 1.19 W 1.07 X 1.04 Y 0.953 Z 0.841 ASSIGNED BY H-H COSY. J(B,G)=9.2HZ J(B,R)=7.9HZ J(C,E)=-16.8HZ J(C,K)=5.2HZ J(C,N)=16.8HZ J(E,K)=3.3HZ J(E,N)=5.1HZ J(F,D)=-14.6HZ J(F,L)=2.3HZ J(F,X)=4.3HZ J(G,P)=6.0HZ J(G,R)=-13.8HZ J(G,S)=9.5HZ J(K,N)=-13.4HZ J(L,X)=-12.9HZ J(M,V)=-12.8HZ J(T,M)=6.8HZ J(T,V)=12.8HZ
Hz ppm Int.2290.41 5.732 113 2289.31 5.729 114 1847.29 4.623 57 1839.36 4.603 72 1838.13 4.600 71 1830.20 4.580 58 969.48 2.426 56 964.48 2.414 50 961.91 2.407 32 960.21 2.403 30 955.20 2.391 79 950.20 2.378 54 948.12 2.373 36 946.29 2.368 55 942.75 2.359 65 941.53 2.356 63 941.04 2.355 64 938.23 2.348 43 922.85 2.310 38 920.41 2.304 49 918.58 2.299 45 916.02 2.293 39 882.32 2.208 30 876.22 2.193 31 868.65 2.174 33 862.55 2.159 33 822.14 2.058 39 817.63 2.046 1000 814.09 2.038 50 808.84 2.024 39 805.66 2.016 43 803.96 2.012 39 800.66 2.004 30 734.86 1.839 30 723.63 1.811 37 711.18 1.780 41 684.08 1.712 50 679.20 1.700 43 671.26 1.680 39 668.70 1.674 30 664.55 1.663 40 661.62 1.656 30 644.78 1.614 41 641.48 1.606 47 633.54 1.586 49 630.62 1.578 48 626.95 1.569 52 623.78 1.561 53 619.38 1.550 44 615.48 1.541 31 572.75 1.434 32 568.73 1.424 30 560.06 1.402 33 556.40 1.393 39 551.03 1.379 43 544.80 1.364 44 538.94 1.349 39 532.59 1.333 36 485.23 1.215 31 478.15 1.197 618 472.41 1.183 47 438.60 1.098 30 431.40 1.080 46 427.73 1.071 34 426.39 1.067 35 422.24 1.057 34 419.31 1.050 53 408.45 1.023 34 393.19 0.984 38 382.32 0.957 31 381.10 0.954 34 378.17 0.947 33 336.30 0.842 629
in CDCl3
KBr disc
nujol mull
