Dexamethasone(50-02-2) IR1
Product NameDexamethasone
CAS50-02-2
Molecular FormulaC22H29FO5
Molecular Weight392.47
InChIInChI=1/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/s3
InChIKey UREBDLICKHMUKA-WOZIDBKKNA-N
SmilesF[C@]12[C@H](C[C@@]3([C@@](O)(C(=O)CO)[C@H](C)C[C@@]3([H])[C@]1([H])CCC1=CC(=O)C=C[C@]21C)C)O |&1:1,2,4,5,11,14,16,26,r|
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MassMS-NW-8568 9alpha-fluoro-11beta,17alpha,21-trihydroxy-16alpha-methyl-1,4-pregnadiene-3,20-dione C22H29FO5 (Mass of molecular ion: 392)
Source Temperature: 240 °C Sample Temperature: 180 °C Direct, 75 eV
17.0 1.1 18.0 5.7 27.0 2.2 28.0 3.9 29.0 7.7 30.0 5.0 31.0 5.3 32.0 1.4 39.0 3.0 41.0 10.5 42.0 3.6 43.0 10.4 44.0 1.7 45.0 1.6 51.0 1.3 53.0 4.3 55.0 8.6 57.0 2.8 58.0 1.1 59.0 1.6 60.0 4.5 65.0 3.0 67.0 4.2 69.0 6.6 71.0 2.4 73.0 3.3 77.0 8.0 78.0 1.9 79.0 5.2 81.0 4.4 82.0 1.0 83.0 3.6 85.0 2.4 87.0 1.9 91.0 14.5 92.0 3.6 93.0 5.5 94.0 1.6 95.0 5.2 96.0 1.6 97.0 2.4 99.0 1.5 101.0 1.0 103.0 2.1 105.0 4.4 106.0 1.3 107.0 9.9 108.0 5.6 109.0 7.2 110.0 1.8 111.0 3.8 113.0 1.6 115.0 3.8 116.0 1.6 117.0 4.7 119.0 3.3 120.0 2.9 121.0 49.3 122.0 100.0 123.0 12.8 124.0 2.8 125.0 3.4 127.0 2.5 128.0 2.3 129.0 2.5 131.0 3.6 132.0 1.3 133.0 5.7 134.0 8.9 135.0 15.3 136.0 4.8 137.0 4.1 138.0 1.0 139.0 6.6 140.0 1.4 141.0 3.0 142.0 1.1 143.0 1.5 144.0 1.4 145.0 5.0 146.0 3.8 147.0 14.8 148.0 2.4 149.0 2.3 150.0 1.1 151.0 1.8 152.0 2.6 153.0 2.5 155.0 1.4 157.0 2.1 158.0 2.6 159.0 7.6 160.0 13.3 161.0 6.1 162.0 1.3 163.0 2.3 165.0 2.7 166.0 1.0 167.0 1.3 169.0 1.4 171.0 4.2 172.0 1.8 173.0 4.1 174.0 1.5 175.0 2.1 177.0 1.8 178.0 1.5 179.0 2.6 181.0 1.7 183.0 1.6 184.0 2.2 185.0 4.0 186.0 4.2 187.0 5.9 188.0 1.7 189.0 2.6 191.0 1.8 193.0 1.4 195.0 1.9 196.0 1.0 197.0 2.4 198.0 1.1 199.0 2.1 201.0 1.0 202.0 1.3 203.0 1.8 205.0 1.0 207.0 1.2 208.0 1.5 209.0 2.6 210.0 1.4 211.0 2.9 212.0 1.4 213.0 4.4 214.0 2.2 215.0 1.2 221.0 1.5 222.0 1.0 223.0 8.6 224.0 3.6 225.0 3.5 226.0 1.8 227.0 3.8 228.0 1.3 236.0 1.7 237.0 3.1 238.0 5.0 239.0 2.8 240.0 1.4 241.0 2.8 242.0 6.3 243.0 1.9 251.0 1.4 253.0 3.9 254.0 1.6 255.0 4.7 256.0 1.9 267.0 1.3 268.0 3.7 269.0 2.0 277.0 2.3 278.0 1.1 279.0 3.4 280.0 1.0 281.0 1.2 282.0 1.1 284.0 2.4 294.0 1.2 295.0 2.9 296.0 1.1 297.0 1.9 312.0 12.2 313.0 3.6 314.0 1.1 315.0 8.8 316.0 2.0 324.0 1.0 325.0 1.2 333.0 4.1 334.0 1.1 340.0 1.7 342.0 14.9 343.0 4.3 345.0 1.5 354.0 1.3 356.0 1.0 372.0 2.0
400 MHz in DMSO-d6
90 MHz in DMSO-d6
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1H NMR 399.65 MHz C22 H29 F O5 0.041 g : 0.5 ml DMSO-d6 9alpha-fluoro-11beta,17alpha,21-trihydroxy-16alpha-methyl-1,4-pregnadiene-3,20-dione 
Assign. Shift(ppm)
A 7.296 B 6.227 C 6.012 D 5.30 E 4.97 F 4.70 G *1 4.496 J 4.15 K *1 4.081 L 2.95 M 2.616 N 2.35 P 2.32 Q 2.14 R 2.09 S 1.769 T 1.626 U 1.487 V 1.44 W 1.356 X 1.069 Y 0.867 Z 0.785 J(A,B)=10.1HZ. J(B,C)=1.8HZ. J(D,J)=4.1HZ. J(D,F-19)=1.5HZ. J(G,F)=J(K,F)=5.9HZ. J(G,K)=19.2HZ. J(L,Z)=7.3HZ. J(Q,V)=13.7HZ. J(P,W)=5.1HZ. J(S,N)=4.2HZ. J(F-19,N)=29.4HZ. ASSIGNED BY COSY.
Hz ppm Int.2921.26 7.310 197 2911.13 7.285 205 2494.38 6.242 157 2492.55 6.237 157 2484.25 6.217 151 2482.42 6.212 154 2402.59 6.012 224 2118.77 5.302 108 2117.31 5.298 123 2114.87 5.292 120 2113.16 5.288 104 1985.11 4.968 421 1883.54 4.713 68 1877.69 4.699 147 1871.83 4.684 76 1810.06 4.530 71 1804.20 4.515 68 1790.89 4.482 91 1785.03 4.467 77 1662.60 4.161 55 1660.89 4.156 55 1659.30 4.152 49 1656.86 4.146 47 1656.37 4.145 48 1655.88 4.144 48 1654.05 4.139 49 1652.34 4.135 55 1651.98 4.134 55 1651.25 4.132 55 1650.88 4.131 55 1650.51 4.130 56 1642.09 4.109 82 1636.47 4.095 82 1622.92 4.061 69 1617.19 4.047 64 1185.42 2.967 42 1182.25 2.959 41 1181.52 2.957 39 1178.59 2.950 59 1174.93 2.940 41 1174.44 2.939 41 1171.51 2.932 42 1049.07 2.625 50 1044.07 2.613 50 1043.46 2.611 50 936.89 2.345 77 932.86 2.335 78 924.19 2.313 72 923.22 2.311 68 922.00 2.308 64 921.39 2.306 63 919.92 2.302 72 865.11 2.165 43 862.18 2.158 60 861.69 2.157 60 859.74 2.152 49 859.01 2.150 50 858.28 2.148 51 856.81 2.144 49 856.45 2.144 49 848.14 2.123 97 844.60 2.114 88 836.30 2.093 59 835.82 2.092 58 714.11 1.787 44 713.62 1.786 45 707.28 1.770 47 706.91 1.769 47 703.49 1.761 39 701.17 1.755 49 700.81 1.754 49 655.64 1.641 69 655.27 1.640 69 643.68 1.611 68 594.36 1.488 1000 587.52 1.471 39 582.40 1.458 94 582.03 1.457 93 568.73 1.424 82 548.58 1.373 42 548.10 1.372 42 545.78 1.366 39 544.07 1.362 43 536.13 1.342 40 535.77 1.341 39 439.70 1.101 38 439.33 1.100 38 435.42 1.090 41 431.52 1.080 46 427.37 1.070 69 423.34 1.060 44 346.56 0.868 870 317.14 0.794 419 309.81 0.776 403
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1H NMR 89.56 MHz C22 H29 F O5 0.030 g : 0.5 ml DMSO-d6 9alpha-fluoro-11beta,17alpha,21-trihydroxy-16alpha-methyl-1,4-pregnadiene-3,20-dione Assign. Shift(ppm)
A 7.289 B 6.217 C 6.01 D 5.26 E 4.93 F 4.62 G 4.54 J 4.11 K 4.06 L 2.93 M 2.64 N 2.57 to 2.290 P 2.29 to 1.980 Q 1.98 to 0.360 R 1.489 S 0.872 T 0.790
Hz ppm Int.658.31 7.351 173 648.25 7.239 210 562.75 6.284 134 560.75 6.262 161 552.56 6.170 113 550.69 6.149 150 537.94 6.007 205 469.50 5.243 112 441.19 4.927 398 421.75 4.710 41 421.38 4.706 39 418.56 4.674 38 413.75 4.620 209 397.69 4.441 107 394.88 4.410 40 394.56 4.406 43 393.88 4.398 44 391.94 4.377 73 369.63 4.128 119 264.00 2.948 50 212.25 2.370 117 185.25 2.069 124 151.31 1.690 94 145.25 1.622 44 144.81 1.617 43 144.50 1.614 42 144.19 1.610 43 143.75 1.606 46 139.75 1.561 84 139.44 1.557 84 138.88 1.551 90 133.19 1.488 1000 126.19 1.409 109 125.88 1.406 107 122.94 1.373 127 122.50 1.368 132 122.13 1.364 131 120.56 1.347 121 119.69 1.337 107 116.81 1.305 65 116.44 1.301 65 116.06 1.296 62 115.44 1.289 60 95.75 1.070 77 85.13 0.951 40 84.63 0.945 41 78.00 0.871 808 74.00 0.827 440 66.81 0.746 376
in DMSO-d6
KBr disc
nujol mull
