Chlormadinone acetate (302-22-7) 13C NMR
Product NameChlormadinone acetate
CAS302-22-7
Molecular FormulaC23H29ClO4
Molecular Weight404.93
InChIInChI=1S/C23H29ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11-12,16-18H,5-10H2,1-4H3/t16-,17+,18+,21-,22+,23+/m1/s1
InChIKey QMBJSIBWORFWQT-DFXBJWIESA-N
SmilesC1(=O)C=C2[C@](C)(CC1)[C@]1([H])[C@]([H])([C@@]3([H])[C@@](CC1)(C)[C@@](OC(C)=O)(C(=O)C)CC3)C=C2Cl
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MassMS-IW-3585 17-acetoxy-6-chloro-4,6-pregnadiene-3,20-dione C23H29ClO4 (Mass of molecular ion: 404)
Source Temperature: 170 °C Sample Temperature: 170 °C Direct, 75 eV
18.0 2.9 39.0 1.0 41.0 3.4 43.0 61.8 44.0 1.6 45.0 1.7 53.0 1.8 55.0 4.6 60.0 1.5 65.0 1.4 67.0 2.5 69.0 1.1 77.0 3.7 79.0 4.1 81.0 2.6 83.0 1.0 91.0 5.9 93.0 3.5 95.0 2.5 97.0 2.2 103.0 1.7 105.0 3.4 107.0 7.1 109.0 1.8 115.0 4.1 116.0 1.7 117.0 2.5 119.0 1.7 121.0 1.7 123.0 2.1 125.0 1.2 127.0 1.6 128.0 3.4 129.0 4.0 130.0 1.5 131.0 4.0 132.0 1.2 133.0 5.2 135.0 3.4 136.0 1.6 137.0 1.4 139.0 1.2 141.0 2.4 142.0 1.6 143.0 2.7 144.0 1.4 145.0 2.1 147.0 1.4 149.0 3.2 150.0 1.9 151.0 1.5 152.0 1.4 153.0 1.7 155.0 1.8 157.0 2.2 159.0 1.8 160.0 1.0 165.0 3.2 166.0 1.4 167.0 2.1 168.0 1.0 169.0 1.4 170.0 1.9 171.0 1.8 172.0 1.2 173.0 3.3 174.0 1.2 175.0 14.4 176.0 2.1 177.0 1.2 178.0 1.0 179.0 2.5 180.0 1.1 181.0 2.4 183.0 1.4 189.0 1.0 191.0 1.5 193.0 3.2 194.0 2.8 195.0 3.7 196.0 1.7 197.0 1.5 205.0 1.7 207.0 10.5 208.0 5.1 209.0 5.7 210.0 2.3 211.0 1.3 219.0 1.1 221.0 1.4 223.0 2.2 225.0 1.8 233.0 1.5 234.0 4.5 235.0 1.3 236.0 1.7 237.0 1.3 245.0 1.6 247.0 1.5 249.0 1.0 250.0 1.8 251.0 3.9 252.0 1.1 259.0 1.1 261.0 2.8 263.0 1.7 265.0 4.9 266.0 9.4 267.0 13.6 268.0 2.8 276.0 2.9 278.0 1.0 283.0 1.5 287.0 1.0 300.0 1.9 301.0 100.0 302.0 23.7 303.0 35.0 304.0 7.9 305.0 1.1 309.0 4.4 310.0 1.2 319.0 16.2 320.0 4.0 321.0 5.8 322.0 1.2 329.0 2.7 331.0 1.0 344.0 9.2 345.0 2.3 346.0 3.9 362.0 2.4 404.0 3.0 406.0 1.1
in CDCl3
KBr disc
nujol mull
