Betamethasone 17-valerate(2152-44-5) IR1
Product NameBetamethasone 17-valerate
CAS2152-44-5
Molecular FormulaC27H37FO6
Molecular Weight476.58
InChIInChI=1/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19-,20-,21-,24-,25-,26-,27-/s3
InChIKey SNHRLVCMMWUAJD-OZLMLHQMNA-N
Smiles[C@]12(C)C[C@@H]([C@]3(F)[C@@]4(C)C=CC(=O)C=C4CC[C@@]3([H])[C@]1([H])C[C@H](C)[C@@]2(C(=O)CO)OC(=O)CCCC)O |&1:0,3,4,6,16,18,21,23,r|
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MassMS-IW-3431 9-fluoro-11beta,17,21-trihydroxy-16beta-methyl-1,4-pregnadiene-3,20-dione 17-monovalerate C27H37FO6 (Mass of molecular ion: 476)
Source Temperature: 190 °C Sample Temperature: 220 °C Direct, 75 eV
17.0 1.0 18.0 4.1 26.0 1.2 27.0 10.3 28.0 5.1 29.0 20.0 30.0 1.2 31.0 4.6 39.0 8.9 40.0 1.6 41.0 33.1 42.0 6.2 43.0 17.7 44.0 1.0 45.0 5.4 51.0 2.6 52.0 1.3 53.0 7.9 54.0 1.2 55.0 19.9 56.0 4.7 57.0 47.9 58.0 2.6 59.0 2.7 60.0 60.6 61.0 3.0 63.0 1.0 65.0 5.5 66.0 1.3 67.0 8.2 68.0 1.2 69.0 9.5 70.0 1.1 71.0 2.7 73.0 26.2 74.0 2.8 75.0 1.6 77.0 15.5 78.0 3.3 79.0 11.5 80.0 1.8 81.0 6.6 82.0 1.4 83.0 5.2 84.0 1.4 85.0 53.8 86.0 3.3 87.0 2.9 88.0 1.5 89.0 1.4 91.0 28.0 92.0 5.9 93.0 12.7 94.0 3.6 95.0 11.7 96.0 2.4 97.0 4.0 99.0 2.0 101.0 2.4 102.0 1.3 103.0 4.7 104.0 1.6 105.0 10.6 106.0 2.8 107.0 22.6 108.0 8.5 109.0 13.7 110.0 2.6 111.0 5.0 112.0 1.4 113.0 3.2 114.0 1.4 115.0 8.5 116.0 3.6 117.0 6.7 118.0 1.7 119.0 8.2 120.0 6.0 121.0 100.0 122.0 63.9 123.0 13.0 124.0 2.8 125.0 6.1 126.0 1.2 127.0 4.4 128.0 5.0 129.0 5.1 130.0 2.3 131.0 8.0 132.0 2.8 133.0 12.8 134.0 10.1 135.0 39.0 136.0 7.7 137.0 8.1 138.0 2.3 139.0 5.7 140.0 1.6 141.0 4.8 142.0 2.3 143.0 4.0 144.0 3.1 145.0 10.5 146.0 7.9 147.0 35.8 148.0 6.1 149.0 5.6 150.0 2.7 151.0 4.7 152.0 7.5 153.0 7.2 154.0 1.9 155.0 3.2 156.0 1.3 157.0 6.6 158.0 4.4 159.0 17.6 160.0 16.9 161.0 15.5 162.0 3.7 163.0 6.6 164.0 2.4 165.0 6.6 166.0 2.7 167.0 3.2 168.0 1.3 169.0 3.2 170.0 1.7 171.0 13.6 172.0 5.1 173.0 10.6 174.0 3.7 175.0 10.9 176.0 3.2 177.0 5.6 178.0 3.3 179.0 5.8 180.0 1.8 181.0 3.4 182.0 1.5 183.0 3.1 184.0 2.7 185.0 7.8 186.0 5.4 187.0 15.1 188.0 3.6 189.0 11.7 190.0 3.0 191.0 5.7 192.0 1.8 193.0 3.9 194.0 2.1 195.0 7.5 196.0 2.6 197.0 4.7 198.0 2.0 199.0 3.9 200.0 1.7 201.0 2.4 202.0 3.2 203.0 4.6 204.0 1.9 205.0 4.2 206.0 1.6 207.0 4.2 208.0 4.3 209.0 5.5 210.0 2.6 211.0 5.2 212.0 2.3 213.0 6.1 214.0 2.2 215.0 3.0 216.0 1.0 217.0 1.9 219.0 1.7 220.0 1.1 221.0 3.5 222.0 2.5 223.0 13.9 224.0 6.3 225.0 7.3 226.0 4.4 227.0 3.9 228.0 1.4 229.0 1.6 231.0 1.3 233.0 2.3 234.0 1.3 235.0 3.2 236.0 3.6 237.0 6.7 238.0 4.6 239.0 6.4 240.0 3.2 241.0 5.0 242.0 3.3 243.0 2.7 244.0 1.4 245.0 1.4 247.0 2.1 248.0 1.7 249.0 2.6 250.0 1.5 251.0 3.5 252.0 1.9 253.0 6.6 254.0 3.2 255.0 4.2 256.0 1.8 257.0 2.0 258.0 1.0 259.0 1.5 260.0 1.3 261.0 2.7 262.0 3.8 263.0 4.3 264.0 2.2 265.0 3.4 266.0 2.2 267.0 7.7 268.0 2.9 269.0 2.6 273.0 1.0 274.0 1.2 275.0 2.8 276.0 1.9 277.0 18.4 278.0 6.9 279.0 26.7 280.0 7.1 281.0 4.0 282.0 8.2 283.0 3.0 284.0 1.9 285.0 1.9 289.0 1.4 290.0 1.7 291.0 1.7 292.0 1.2 293.0 3.3 294.0 2.3 295.0 31.6 296.0 8.8 297.0 14.3 298.0 4.4 299.0 2.5 301.0 1.0 303.0 1.4 304.0 1.9 305.0 1.9 306.0 1.3 307.0 5.1 308.0 3.9 309.0 2.2 310.0 1.8 311.0 2.3 312.0 4.3 313.0 8.4 314.0 3.1 315.0 93.6 316.0 21.4 317.0 3.8 318.0 1.5 319.0 1.0 321.0 2.2 323.0 7.2 324.0 3.6 325.0 8.9 326.0 4.9 327.0 2.4 328.0 1.6 329.0 2.8 331.0 1.3 333.0 17.3 334.0 4.1 335.0 1.1 336.0 2.9 337.0 1.5 338.0 1.3 339.0 2.1 340.0 1.5 341.0 2.8 342.0 7.4 343.0 70.7 344.0 17.2 345.0 9.0 346.0 2.8 347.0 1.1 354.0 11.8 355.0 3.3 356.0 1.9 359.0 1.5 361.0 4.5 362.0 3.5 372.0 1.2 374.0 4.7 375.0 1.3 426.0 2.6 445.0 7.2 446.0 2.2 456.0 2.7 476.0 1.1
400 MHz in CDCl3
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1H NMR 399.65 MHz C27 H37 F O6 0.033 g : 0.5 ml CDCl3 9-fluoro-11beta,17,21-trihydroxy-16beta-methyl-1,4-pregnadiene-3,20-dione 17-monovalerate 
Assign. Shift(ppm)
A 7.255 B 6.345 C 6.137 D 4.426 E *1 4.067 F *1 4.034 G 3.25 J 2.82 K 2.648 L 2.50 M 2.44 to 2.42 N 2.325 P 2.153 Q 2.01 R 1.95 S 1.58 T 1.565 U 1.405 V 1.338 W 1.24 X 0.963 Y 0.904 ASSIGNED BY H-H AND C-H COSY
Hz ppm Int.2904.79 7.269 168 2894.65 7.243 175 2541.99 6.361 133 2540.16 6.356 135 2531.86 6.336 129 2530.03 6.331 135 2452.64 6.137 176 2451.17 6.134 107 1774.90 4.442 39 1772.22 4.435 41 1769.29 4.428 37 1766.24 4.420 41 1763.67 4.414 41 1638.18 4.100 33 1624.76 4.066 131 1620.24 4.055 142 1618.16 4.049 131 1612.55 4.035 128 1594.60 3.990 30 1303.59 3.262 85 1299.07 3.251 110 1298.10 3.249 136 1293.70 3.238 82 1128.66 2.825 73 1125.85 2.818 125 1123.05 2.811 77 1063.23 2.661 35 1061.89 2.658 36 1057.25 2.646 37 1055.79 2.642 36 987.92 2.472 34 987.43 2.471 34 984.13 2.463 62 969.85 2.427 99 967.53 2.421 84 959.72 2.402 47 959.23 2.401 47 955.20 2.391 46 937.50 2.346 156 930.18 2.328 226 922.36 2.308 202 865.60 2.166 44 857.91 2.147 44 856.57 2.144 41 804.32 2.013 30 798.46 1.998 48 789.06 1.975 63 786.38 1.968 51 783.69 1.961 63 781.13 1.955 124 772.71 1.934 67 766.36 1.918 59 648.68 1.624 57 647.34 1.620 56 641.60 1.606 96 640.01 1.602 85 638.67 1.599 62 633.79 1.586 146 625.49 1.566 1000 617.43 1.545 105 601.93 1.507 61 565.06 1.414 328 557.74 1.396 318 552.73 1.384 50 545.29 1.365 102 537.84 1.346 145 530.15 1.327 144 522.83 1.309 91 515.50 1.290 32 499.63 1.251 42 498.54 1.248 41 488.65 1.223 41 384.89 0.964 609 368.90 0.924 375 361.57 0.905 784 354.25 0.887 318
in CDCl3
KBr disc
nujol mull
