DEHYDROABIETYLAMINE(1446-61-3) MS
Product NameDEHYDROABIETYLAMINE
CAS1446-61-3
Molecular FormulaC20H31N
Molecular Weight285.47
InChIInChI=1S/C20H31N/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18H,5,7,9-11,13,21H2,1-4H3/t18-,19-,20+/m0/s1
InChIKey JVVXZOOGOGPDRZ-SLFFLAALSA-N
Smiles[C@@]1(C)(CN)[C@@]2([H])[C@@](C)(C3=C(CC2)C=C(C(C)C)C=C3)CCC1
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MassMS-NW-9046 7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydro-1-phenanthrenemethylamine C20H31N (Mass of molecular ion: 285)
Source Temperature: 210 °C Sample Temperature: 100 °C Direct, 75 eV
27.0 1.2 29.0 1.8 30.0 29.9 31.0 1.7 32.0 7.7 39.0 1.1 41.0 8.9 43.0 11.7 44.0 1.8 53.0 1.8 55.0 11.5 56.0 1.5 57.0 2.0 65.0 1.2 67.0 4.1 69.0 6.2 70.0 2.6 77.0 2.9 79.0 4.0 81.0 6.6 82.0 1.0 83.0 5.7 84.0 1.0 91.0 8.2 92.0 1.2 93.0 4.0 94.0 1.0 95.0 5.6 96.0 2.2 97.0 3.3 105.0 5.3 106.0 1.1 107.0 4.2 108.0 2.1 109.0 5.6 111.0 1.5 115.0 5.0 116.0 1.7 117.0 8.0 118.0 1.3 119.0 3.9 120.0 1.1 121.0 3.6 122.0 1.5 123.0 2.9 127.0 1.6 128.0 6.4 129.0 9.5 130.0 2.0 131.0 16.9 132.0 2.3 133.0 5.7 134.0 2.0 135.0 3.4 136.0 1.0 141.0 7.8 142.0 4.2 143.0 10.6 144.0 2.0 145.0 4.6 146.0 1.5 147.0 3.7 148.0 1.2 149.0 1.8 152.0 1.9 153.0 3.0 154.0 2.5 155.0 6.2 156.0 2.2 157.0 7.4 158.0 2.8 159.0 11.2 160.0 2.5 161.0 2.5 162.0 1.2 163.0 3.1 165.0 2.7 166.0 1.4 167.0 3.0 168.0 1.9 169.0 5.8 170.0 1.8 171.0 4.6 172.0 84.5 173.0 94.2 174.0 14.0 175.0 2.4 176.0 21.1 177.0 14.3 178.0 2.8 179.0 1.5 181.0 1.9 182.0 1.2 183.0 4.0 184.0 1.7 185.0 26.7 186.0 10.5 187.0 4.2 188.0 1.2 189.0 8.1 190.0 2.5 191.0 1.1 195.0 2.2 197.0 8.8 198.0 2.5 199.0 6.8 200.0 2.6 201.0 1.7 203.0 1.7 209.0 1.4 210.0 1.2 211.0 3.6 212.0 4.5 213.0 2.8 215.0 1.6 216.0 1.7 219.0 1.3 223.0 1.0 225.0 13.2 226.0 3.0 229.0 2.2 234.0 1.3 237.0 2.7 238.0 2.1 239.0 100.0 240.0 21.0 241.0 3.9 243.0 12.0 244.0 2.7 245.0 1.0 251.0 1.3 252.0 1.2 253.0 8.7 254.0 9.3 255.0 5.4 256.0 1.7 257.0 4.8 258.0 4.9 259.0 4.6 260.0 1.6 266.0 2.2 267.0 1.1 268.0 5.9 269.0 1.4 270.0 1.9 272.0 5.2 273.0 1.2 274.0 1.4 285.0 36.9 286.0 9.8 287.0 2.6 289.0 6.0 290.0 1.7
400 MHz in CDCl3
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1H NMR 399.65 MHz C20 H31 N 0.077 g : 0.5 ml CDCl3 7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydro-1-phenanthrenemethylamine 
Assign. Shift(ppm)
A 7.168 B 6.978 C 6.878 D 2.89 E 2.85 F 2.81 G *1 2.587 J *1 2.377 K 2.28 L 1.89 M 1.75 N 1.68 P 1.504 Q 1.38 R 1.31 to 1.24 S 1.215 T 1.211 U 0.873 ASSIGNED BY H-H AND C-H COSY.
Hz ppm Int.2869.38 7.180 98 2861.21 7.160 124 2794.43 6.993 59 2792.85 6.989 63 2786.25 6.972 51 2784.67 6.968 54 2749.51 6.880 105 2748.41 6.878 102 1157.35 2.896 38 1154.30 2.889 39 1150.27 2.879 62 1142.33 2.859 37 1139.28 2.851 43 1138.43 2.849 41 1130.86 2.830 71 1123.78 2.812 74 1116.94 2.795 53 1041.50 2.607 89 1028.20 2.573 129 956.05 2.393 122 942.75 2.359 94 915.65 2.292 42 915.41 2.291 42 913.21 2.286 39 911.99 2.282 38 911.50 2.281 38 903.08 2.260 45 902.47 2.259 45 705.20 1.765 39 703.98 1.762 40 702.03 1.757 46 700.68 1.754 53 695.80 1.742 45 692.14 1.732 65 689.94 1.727 63 686.28 1.718 78 682.01 1.707 82 674.80 1.689 61 670.65 1.679 71 666.26 1.668 47 663.94 1.662 47 661.13 1.655 34 659.67 1.651 36 657.47 1.646 40 656.25 1.643 45 634.77 1.589 34 634.16 1.587 34 608.03 1.522 80 604.49 1.513 66 596.92 1.494 65 593.26 1.485 58 563.72 1.411 42 559.45 1.400 35 553.47 1.385 35 550.54 1.378 53 546.51 1.368 67 537.35 1.345 42 533.94 1.337 50 532.10 1.332 46 531.25 1.330 44 528.08 1.322 64 525.02 1.314 102 521.73 1.306 87 513.18 1.285 53 509.28 1.275 57 502.20 1.257 58 500.85 1.254 64 496.83 1.244 73 495.85 1.241 75 489.14 1.224 959 484.38 1.213 666 483.89 1.211 680 482.18 1.207 1000 461.91 1.156 41 458.86 1.149 35 456.05 1.142 41 400.76 1.003 39 395.26 0.990 95 392.09 0.982 34 389.40 0.975 92 383.18 0.959 34 353.76 0.886 78 349.12 0.874 657 342.29 0.857 92 338.62 0.848 47 337.65 0.845 42 336.18 0.842 42 334.96 0.839 37 329.35 0.825 34 327.51 0.820 48 326.29 0.817 41 320.92 0.804 117 317.99 0.796 63 314.58 0.788 225 307.01 0.769 55 302.37 0.757 42
in CDCl3
liquid film
