BETA-SITOSTEROL ACETATE(915-05-9) 1H NMR
Product NameBETA-SITOSTEROL ACETATE
CAS915-05-9
Molecular FormulaC31H52O2
Molecular Weight456.74
InChIInChI=1/C31H52O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h11,20-21,23,25-29H,8-10,12-19H2,1-7H3/t21-,23-,25+,26+,27-,28+,29+,30+,31-/s3
InChIKey PBWOIPCULUXTNY-BDCHFKSGNA-N
Smiles[C@@]12([H])CC=C3C[C@@H](OC(=O)C)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])[C@H](C)CC[C@@H](CC)C(C)C |&1:0,6,13,15,19,21,24,26,30,r|
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MassMS-NW-2327 5-stigmasten-3beta-yl acetate C31H52O2 (Mass of molecular ion: 456)
Source Temperature: 250 °C Sample Temperature: 150 °C Direct, 75 eV
14.0 2.2 15.0 7.1 16.0 1.0 17.0 1.3 18.0 6.1 27.0 7.4 28.0 2.2 29.0 17.5 39.0 5.7 40.0 1.2 41.0 50.6 42.0 5.5 43.0 100.0 44.0 3.3 45.0 15.3 53.0 8.5 54.0 1.5 55.0 68.3 56.0 5.1 57.0 54.2 58.0 2.4 60.0 11.3 65.0 4.0 66.0 1.6 67.0 39.8 68.0 4.8 69.0 40.9 70.0 3.5 71.0 40.7 72.0 2.3 77.0 11.8 78.0 3.9 79.0 31.6 80.0 6.1 81.0 99.7 82.0 9.0 83.0 28.2 84.0 3.2 85.0 25.3 86.0 1.8 91.0 40.4 92.0 11.4 93.0 44.7 94.0 12.8 95.0 56.4 96.0 6.5 97.0 22.9 98.0 2.3 99.0 5.0 103.0 2.8 104.0 3.9 105.0 50.6 106.0 22.1 107.0 55.7 108.0 24.4 109.0 37.7 110.0 5.6 111.0 14.5 112.0 1.4 113.0 1.7 115.0 4.9 116.0 2.8 117.0 17.2 118.0 11.2 119.0 30.7 120.0 37.8 121.0 53.6 122.0 13.9 123.0 18.2 124.0 3.5 125.0 7.1 127.0 2.0 128.0 5.6 129.0 10.7 130.0 5.7 131.0 29.4 132.0 8.6 133.0 39.7 134.0 13.7 135.0 32.5 136.0 8.1 137.0 9.5 138.0 2.5 139.0 4.2 141.0 4.5 142.0 4.6 143.0 24.6 144.0 11.5 145.0 78.2 146.0 32.8 147.0 95.6 148.0 24.9 149.0 23.3 150.0 3.4 151.0 4.7 153.0 1.1 155.0 3.6 156.0 2.9 157.0 15.0 158.0 16.4 159.0 36.5 160.0 32.5 161.0 32.2 162.0 9.9 163.0 20.9 164.0 3.1 165.0 3.9 167.0 1.1 169.0 2.7 170.0 1.8 171.0 8.1 172.0 4.6 173.0 13.7 174.0 6.6 175.0 9.6 176.0 3.3 177.0 12.9 178.0 2.3 179.0 2.6 183.0 2.5 184.0 1.4 185.0 8.8 186.0 3.6 187.0 6.5 188.0 2.2 189.0 4.5 190.0 1.5 191.0 6.7 192.0 1.3 193.0 1.9 195.0 1.0 197.0 4.7 198.0 2.3 199.0 11.0 200.0 6.5 201.0 11.3 202.0 4.1 203.0 2.7 205.0 3.4 206.0 1.1 207.0 2.8 211.0 7.4 212.0 4.4 213.0 32.6 214.0 10.4 215.0 9.6 216.0 3.8 217.0 2.1 219.0 3.8 220.0 4.4 221.0 3.6 225.0 1.3 226.0 2.3 227.0 5.4 228.0 11.1 229.0 7.2 230.0 2.4 231.0 1.6 232.0 1.0 233.0 4.3 234.0 5.4 235.0 2.1 239.0 2.6 240.0 1.4 241.0 3.9 242.0 1.6 243.0 1.0 245.0 1.0 246.0 1.0 247.0 2.9 248.0 1.0 251.0 1.3 253.0 9.3 254.0 5.1 255.0 54.0 256.0 12.3 257.0 8.2 258.0 1.7 259.0 2.9 260.0 3.9 261.0 18.1 262.0 4.5 267.0 1.0 269.0 1.0 273.0 4.6 274.0 16.6 275.0 24.7 276.0 6.2 277.0 1.0 279.0 1.3 281.0 1.8 282.0 1.8 283.0 8.3 284.0 2.8 285.0 1.3 286.0 1.2 287.0 2.6 288.0 16.7 289.0 5.7 290.0 1.2 296.0 3.3 297.0 1.3 302.0 1.7 303.0 1.1 340.0 1.5 342.0 1.0 353.0 1.3 354.0 2.2 367.0 10.4 368.0 5.7 369.0 2.0 379.0 1.3 380.0 4.2 381.0 13.8 382.0 62.1 383.0 20.0 384.0 4.7 394.0 9.4 395.0 3.7 396.0 79.6 397.0 25.6 398.0 6.3 399.0 1.2
90 MHz in CDCl3
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1H NMR 89.56 MHz C31 H52 O2 0.046 g : 0.5 ml CDCl3 5-stigmasten-3beta-yl acetate 
Assign. Shift(ppm)
A 5.37 B 4.61 C 2.32 D 2.024 E 2.15 to 0.71 F 1.02 G 0.68
Hz ppm Int.211.56 2.363 78 211.06 2.357 80 203.63 2.274 72 181.31 2.025 1000 177.75 1.985 77 177.06 1.977 77 176.63 1.973 79 176.06 1.966 78 175.19 1.957 83 174.50 1.949 84 172.81 1.930 101 171.63 1.917 96 171.31 1.913 96 167.88 1.875 54 167.31 1.869 48 166.38 1.858 49 165.88 1.853 48 165.50 1.848 49 162.94 1.820 106 162.63 1.816 106 162.06 1.810 107 160.56 1.793 118 155.94 1.742 58 155.50 1.737 55 154.69 1.728 52 154.38 1.724 52 153.94 1.719 52 153.00 1.709 51 152.63 1.705 56 151.56 1.693 63 150.63 1.682 58 150.31 1.679 57 150.00 1.675 59 148.38 1.657 78 145.56 1.626 116 145.00 1.620 117 142.13 1.587 106 141.69 1.583 107 141.19 1.577 106 140.75 1.572 105 140.06 1.564 102 138.63 1.548 97 138.25 1.544 96 137.88 1.540 95 137.56 1.536 95 135.38 1.512 127 135.00 1.508 129 134.31 1.500 123 131.44 1.468 126 131.06 1.464 124 130.94 1.463 124 130.38 1.456 123 129.69 1.449 119 129.25 1.444 119 128.94 1.440 122 125.88 1.406 112 125.06 1.397 116 124.63 1.392 116 122.44 1.368 131 121.63 1.359 126 121.31 1.355 127 120.88 1.350 127 116.56 1.302 103 116.06 1.296 103 115.38 1.289 108 112.44 1.256 178 111.56 1.246 162 110.94 1.239 154 110.00 1.229 154 109.63 1.225 155 109.31 1.221 154 108.69 1.214 153 106.31 1.188 209 103.63 1.158 185 103.25 1.153 184 101.69 1.136 197 101.19 1.130 194 98.50 1.100 152 98.19 1.097 150 97.63 1.091 151 96.94 1.083 153 96.63 1.079 154 96.00 1.072 152 95.50 1.067 153 95.13 1.063 152 94.69 1.058 151 91.31 1.020 707 85.19 0.952 283 82.31 0.920 212 79.56 0.889 355 78.38 0.876 382 76.06 0.850 408 73.00 0.816 271 71.50 0.799 293 69.63 0.778 271 66.88 0.747 138 63.81 0.713 47 60.94 0.681 585
CCl4 solution
KBr disc
nujol mull
4880 A,200 M,powder
