Cholesteryl chloride (910-31-6) IR2
Product NameCholesteryl chloride
CAS910-31-6
Molecular FormulaC27H45Cl
Molecular Weight405.1
InChIInChI=1/C27H45Cl/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/s3
InChIKey OTVRYZXVVMZHHW-XFNGPGOHNA-N
Smiles[C@@]12([H])CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@H](Cl)CC3=CC[C@@]21[H] |&1:0,4,5,13,17,19,23,29,r|
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MassMS-NW-2081 3beta-chloro-5-cholestene C27H45Cl (Mass of molecular ion: 404)
Source Temperature: 230 °C Sample Temperature: 150 °C Direct, 75 eV
18.0 2.6 27.0 5.3 28.0 2.3 29.0 14.1 35.0 1.9 36.0 21.6 38.0 7.1 39.0 4.1 41.0 33.9 42.0 3.0 43.0 44.6 44.0 1.2 53.0 6.0 54.0 1.0 55.0 37.8 56.0 3.2 57.0 34.0 58.0 1.5 65.0 3.2 66.0 1.4 67.0 24.7 68.0 3.3 69.0 24.0 70.0 2.0 71.0 18.4 72.0 1.0 77.0 8.3 78.0 2.8 79.0 21.3 80.0 4.3 81.0 52.9 82.0 6.5 83.0 18.4 84.0 1.5 85.0 4.3 91.0 25.8 92.0 7.5 93.0 28.3 94.0 9.4 95.0 38.3 96.0 4.1 97.0 11.2 99.0 1.2 103.0 2.0 104.0 2.3 105.0 30.9 106.0 13.6 107.0 33.5 108.0 14.8 109.0 23.5 110.0 3.2 111.0 8.0 113.0 1.8 115.0 3.7 116.0 1.9 117.0 10.1 118.0 7.2 119.0 17.3 120.0 18.6 121.0 30.3 122.0 8.1 123.0 10.8 124.0 1.5 125.0 2.9 127.0 1.7 128.0 3.8 129.0 6.7 130.0 3.7 131.0 16.6 132.0 5.0 133.0 20.6 134.0 8.1 135.0 21.9 136.0 5.2 137.0 5.8 138.0 1.3 139.0 1.4 141.0 2.5 142.0 3.1 143.0 14.9 144.0 5.7 145.0 41.0 146.0 13.7 147.0 39.4 148.0 11.8 149.0 13.8 150.0 2.1 151.0 4.5 152.0 1.8 153.0 1.3 155.0 3.5 156.0 4.7 157.0 8.0 158.0 9.3 159.0 19.4 160.0 16.6 161.0 18.4 162.0 5.6 163.0 13.2 164.0 2.0 165.0 3.8 167.0 1.3 168.0 1.6 169.0 5.5 170.0 1.8 171.0 6.2 172.0 2.7 173.0 8.6 174.0 3.6 175.0 4.5 176.0 1.3 177.0 3.4 179.0 9.5 180.0 2.3 181.0 7.9 182.0 2.5 183.0 4.4 184.0 1.3 185.0 5.7 186.0 2.0 187.0 4.5 188.0 1.7 189.0 2.4 191.0 4.2 192.0 1.2 193.0 4.6 194.0 8.4 195.0 5.6 196.0 10.8 197.0 4.8 198.0 3.7 199.0 7.2 200.0 3.5 201.0 7.5 202.0 3.9 203.0 1.5 205.0 4.9 206.0 9.9 207.0 4.2 208.0 1.0 209.0 2.1 210.0 1.6 211.0 3.8 212.0 2.0 213.0 17.7 214.0 5.6 215.0 5.0 216.0 2.2 217.0 1.0 219.0 3.0 220.0 1.7 221.0 1.4 223.0 1.3 226.0 1.0 227.0 2.9 228.0 4.9 229.0 5.1 230.0 1.2 233.0 1.3 235.0 3.0 236.0 1.5 237.0 2.5 239.0 1.5 241.0 2.4 242.0 1.0 245.0 2.9 246.0 5.3 247.0 36.6 248.0 8.9 249.0 25.7 250.0 11.4 251.0 11.4 252.0 4.7 253.0 5.4 254.0 2.0 255.0 34.1 256.0 7.8 257.0 5.6 258.0 2.0 259.0 2.9 260.0 15.0 261.0 6.4 262.0 2.2 263.0 2.4 264.0 7.2 265.0 3.6 266.0 2.8 267.0 1.4 271.0 1.0 273.0 1.3 274.0 4.5 275.0 20.6 276.0 4.9 277.0 2.3 278.0 1.3 279.0 1.4 281.0 1.3 283.0 7.2 284.0 2.5 285.0 1.1 287.0 1.0 290.0 1.1 291.0 20.4 292.0 4.7 293.0 7.1 294.0 1.5 297.0 1.0 301.0 8.4 302.0 2.1 313.0 1.1 314.0 3.0 326.0 2.0 327.0 1.0 351.0 2.0 353.0 29.2 354.0 8.5 355.0 3.1 364.0 1.0 366.0 6.1 367.0 2.9 368.0 100.0 369.0 30.2 370.0 7.2 371.0 1.2 389.0 13.9 390.0 4.0 391.0 4.8 392.0 1.2 404.0 36.7 405.0 11.0 406.0 12.3 407.0 3.3
400 MHz in CDCl3
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1H NMR 399.65 MHz C27 H45 Cl 0.040 g : 0.5 ml CDCl3 3beta-chloro-5-cholestene 
Assign. Shift(ppm)
A 5.639 B 3.764 C *1 2.558 D *1 2.485 L 1.027 M 0.913 P *2 0.866 Q *2 0.862 R 0.674
Hz ppm Int.2149.05 5.378 88 2146.97 5.373 67 2146.00 5.370 65 2143.80 5.365 86 1515.99 3.794 30 1509.16 3.777 46 1504.27 3.764 66 1499.88 3.753 37 1497.31 3.747 32 1492.43 3.735 36 1025.15 2.566 49 1023.32 2.561 45 1013.43 2.536 40 1011.11 2.530 39 1001.22 2.506 58 999.02 2.500 64 996.22 2.493 64 994.02 2.488 61 985.47 2.466 32 797.73 1.997 104 745.97 1.867 143 584.96 1.464 124 530.40 1.328 126 447.14 1.119 188 438.96 1.099 161 429.20 1.074 133 410.40 1.027 1000 400.15 1.002 108 396.73 0.993 86 389.89 0.976 80 374.02 0.936 76 368.04 0.921 528 361.45 0.905 465 349.61 0.875 750 347.78 0.871 749 343.02 0.859 723 341.19 0.854 716 269.65 0.675 985
in CDCl3
CCl4 solution
KBr disc
nujol mull
