Norethindrone(68-22-4) Raman
Product NameNorethindrone
CAS68-22-4
Molecular FormulaC20H26O2
Molecular Weight298.43
InChIInChI=1/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/s3
InChIKey VIKNJXKGJWUCNN-SBVYDUMINA-N
SmilesC[C@]12CC[C@]3([H])[C@@]4([H])CCC(=O)C=C4CC[C@@]3([H])[C@]1([H])CC[C@@]2(O)C#C |&1:1,4,6,16,18,22,r|
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MassMS-IW-3439 17alpha-ethynyl-19-nortestosterone C20H26O2 (Mass of molecular ion: 298)
Source Temperature: 160 °C Sample Temperature: 140 °C Direct, 75 eV
18.0 2.0 26.0 1.0 27.0 4.2 28.0 1.0 29.0 3.6 39.0 9.9 40.0 2.7 41.0 19.2 42.0 1.4 43.0 5.7 51.0 3.5 52.0 2.3 53.0 15.3 54.0 2.3 55.0 15.6 57.0 1.3 63.0 1.4 64.0 1.1 65.0 8.9 66.0 3.3 67.0 18.8 68.0 6.7 69.0 4.3 71.0 1.0 77.0 22.7 78.0 6.7 79.0 28.4 80.0 7.1 81.0 16.6 82.0 2.8 83.0 4.7 89.0 1.2 91.0 35.9 92.0 8.0 93.0 18.7 94.0 6.1 95.0 12.0 96.0 3.6 97.0 9.3 98.0 1.0 103.0 4.3 104.0 3.9 105.0 22.7 106.0 8.0 107.0 21.6 108.0 12.1 109.0 16.6 110.0 37.7 111.0 5.4 115.0 7.1 116.0 3.0 117.0 12.8 118.0 5.7 119.0 16.9 120.0 14.7 121.0 21.4 122.0 15.6 123.0 11.5 124.0 8.1 125.0 1.3 127.0 1.7 128.0 5.1 129.0 7.9 130.0 3.6 131.0 11.1 132.0 6.0 133.0 13.4 134.0 11.9 135.0 21.6 136.0 5.8 137.0 5.7 138.0 1.4 141.0 3.5 142.0 2.9 143.0 5.9 144.0 3.9 145.0 11.9 146.0 8.1 147.0 19.4 148.0 10.7 149.0 9.7 150.0 3.3 151.0 1.6 152.0 1.1 153.0 1.2 155.0 4.3 156.0 2.7 157.0 6.4 158.0 6.3 159.0 13.1 160.0 22.6 161.0 15.7 162.0 26.0 163.0 7.4 164.0 2.1 165.0 1.4 167.0 1.4 168.0 1.0 169.0 3.6 170.0 5.5 171.0 7.9 172.0 5.8 173.0 16.7 174.0 9.5 175.0 14.4 176.0 4.9 177.0 4.2 178.0 2.7 179.0 1.2 181.0 1.7 182.0 1.2 183.0 3.5 184.0 2.8 185.0 4.7 186.0 7.6 187.0 10.0 188.0 11.6 189.0 14.5 190.0 4.1 191.0 1.6 195.0 2.6 196.0 1.6 197.0 5.3 198.0 3.3 199.0 6.6 200.0 4.2 201.0 7.0 202.0 5.4 203.0 2.4 209.0 2.1 210.0 2.4 211.0 3.2 212.0 6.1 213.0 14.8 214.0 6.3 215.0 29.7 216.0 7.2 217.0 7.3 218.0 3.6 223.0 3.1 224.0 2.3 225.0 2.2 226.0 4.2 227.0 3.5 228.0 14.0 229.0 4.5 230.0 9.8 231.0 59.1 232.0 10.4 233.0 1.2 237.0 2.3 238.0 2.8 239.0 1.8 240.0 1.0 241.0 6.3 242.0 3.0 243.0 2.0 244.0 2.7 251.0 1.9 252.0 3.0 253.0 1.0 254.0 1.9 255.0 3.7 256.0 4.8 257.0 1.6 265.0 3.4 269.0 5.1 270.0 10.2 271.0 2.2 272.0 12.1 273.0 2.4 280.0 4.7 281.0 1.6 283.0 6.2 284.0 1.3 298.0 100.0 299.0 22.3 300.0 3.0
400 MHz in CDCl3
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1H NMR 399.65 MHz C20 H26 O2 0.038 g : 0.5 ml CDCl3 17alpha-ethynyl-19-nortestosterone 
Assign. Shift(ppm)
A 5.840 B 2.577 C 2.480 D 2.42 E 2.33 to 2.24 F 2.104 G 2.007 J 1.924 K 1.842 L 1.75 M 1.70 N 1.65 P 1.56 Q 1.53 R 1.36 S 1.288 T 1.095 U 0.914 V 0.91 ASSIGNED BY H-H AND C-H COSY.
Hz ppm Int.2334.11 5.841 195 1030.15 2.578 469 1000.12 2.503 61 999.51 2.501 62 988.04 2.473 70 985.60 2.467 88 984.74 2.465 87 984.38 2.464 87 982.18 2.458 77 975.95 2.443 70 964.11 2.413 66 959.47 2.401 73 958.37 2.399 71 958.01 2.398 70 957.64 2.397 70 956.91 2.395 70 935.06 2.340 86 933.47 2.336 73 929.44 2.326 118 924.93 2.315 165 921.39 2.306 189 919.68 2.302 217 916.26 2.293 142 915.89 2.292 142 909.67 2.277 221 905.64 2.267 229 894.17 2.238 76 889.28 2.226 54 842.77 2.109 63 842.29 2.108 62 841.19 2.105 59 840.82 2.104 59 840.33 2.103 59 839.84 2.102 59 839.11 2.100 59 813.72 2.037 55 805.66 2.016 70 803.96 2.012 65 801.76 2.007 74 800.17 2.003 59 777.59 1.946 58 774.54 1.939 60 763.79 1.912 63 760.99 1.905 63 745.00 1.865 53 744.75 1.864 53 742.19 1.858 60 739.62 1.851 53 731.93 1.832 59 729.49 1.826 63 726.68 1.819 53 700.32 1.753 99 696.53 1.743 100 692.02 1.732 71 690.19 1.727 65 687.38 1.720 109 682.86 1.709 101 667.48 1.671 73 664.55 1.663 91 663.45 1.661 96 660.64 1.654 74 651.73 1.631 56 650.88 1.629 54 650.51 1.628 54 632.08 1.582 76 629.39 1.575 68 628.54 1.573 65 627.69 1.571 70 622.19 1.557 85 618.16 1.547 129 610.84 1.529 85 606.69 1.519 75 599.24 1.500 59 564.45 1.413 57 552.73 1.384 133 547.12 1.369 94 540.77 1.354 112 535.03 1.339 74 531.37 1.330 60 528.56 1.323 57 518.07 1.297 60 514.65 1.288 54 514.04 1.287 55 505.74 1.266 57 501.34 1.255 56 444.46 1.113 58 440.80 1.103 54 375.00 0.939 59 374.63 0.938 59 373.41 0.935 54 365.36 0.915 1000 356.93 0.894 79 354.74 0.888 64 353.88 0.886 67 353.52 0.885 68 353.15 0.884 67
KBr disc
nujol mull
4880 A,200 M,powder
