TRANS-DECAHYDROISOQUINOLINE(2744-09-4) MS
Product NameTRANS-DECAHYDROISOQUINOLINE
CAS2744-09-4
Molecular FormulaC9H17N
Molecular Weight139.24
InChIInChI=1/C9H17N/c1-2-4-9-7-10-6-5-8(9)3-1/h8-10H,1-7H2/t8-,9-/s3
InChIKey NENLYAQPNATJSU-JQEWEITDNA-N
SmilesC1[C@]2([H])[C@]([H])(CCCC2)CCN1 |&1:1,3,r|
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MassMS-KW-0414 trans-decahydroisoquinoline C9H17N (Mass of molecular ion: 139)
Source Temperature: 240 °C Sample Temperature: 150 °C Reservoir, 75 eV
27.0 5.2 28.0 3.7 29.0 6.9 30.0 46.2 31.0 1.0 39.0 7.6 40.0 1.3 41.0 16.9 42.0 13.3 43.0 32.0 44.0 100.0 45.0 3.6 46.0 1.3 51.0 1.2 53.0 4.7 54.0 6.0 55.0 11.9 56.0 24.8 57.0 28.0 58.0 3.0 65.0 1.7 66.0 1.0 67.0 16.1 68.0 5.9 69.0 3.6 70.0 6.3 71.0 1.4 77.0 2.1 78.0 1.1 79.0 6.2 80.0 3.5 81.0 6.1 82.0 11.7 83.0 3.4 84.0 2.4 85.0 1.1 91.0 1.2 93.0 4.3 94.0 4.7 95.0 3.5 96.0 59.8 97.0 6.2 98.0 1.5 107.0 1.2 108.0 4.9 109.0 4.5 110.0 6.0 111.0 2.7 122.0 1.8 124.0 10.6 125.0 1.0 136.0 1.0 137.0 1.0 138.0 40.8 139.0 39.6 140.0 4.9
400 MHz in CDCl3
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1H NMR 399.65 MHz C9H17N 0.05 ml : 0.5 ml CDCl3 trans-decahydroisoquinoline 
Assign. Shift(ppm)
A 3.041 B 2.867 C 2.615 D 2.232 E 1.71 F 1.58 G 1.51 J 1.27 L 1.03 M 0.91 assigned by C-H COSY
Hz ppm Int.1223.64 3.061 295 1222.05 3.057 353 1220.46 3.053 291 1211.55 3.031 321 1209.84 3.027 377 1208.26 3.023 312 1152.96 2.884 409 1150.64 2.879 388 1142.22 2.858 435 1138.68 2.849 412 1058.35 2.648 451 1055.55 2.641 470 1046.15 2.617 821 1043.34 2.610 807 1033.94 2.587 424 1031.13 2.580 404 903.20 2.260 643 892.83 2.234 702 891.24 2.230 693 880.86 2.204 627 693.97 1.736 288 690.92 1.729 415 688.60 1.723 593 686.28 1.717 579 681.52 1.705 525 679.45 1.700 555 677.01 1.694 415 633.92 1.586 343 626.35 1.567 341 610.60 1.528 687 608.16 1.522 737 597.91 1.496 1000 595.34 1.490 926 522.10 1.306 222 518.56 1.298 353 507.82 1.271 521 479.25 1.199 165 475.10 1.189 162 468.14 1.171 224 463.99 1.161 254 455.69 1.140 302 451.54 1.130 274 443.00 1.109 230 438.85 1.098 216 433.96 1.086 234 425.79 1.066 277 422.61 1.058 350 419.07 1.049 330 415.65 1.040 295 410.16 1.026 581 400.64 1.003 617 380.38 0.952 195 377.20 0.944 207 367.92 0.921 289 364.51 0.912 318 356.57 0.892 244 353.03 0.884 243 343.88 0.861 117 340.46 0.852 123
in CDCl3
