1446-61-3

脫氫松香胺(1446-61-3)Raman光譜

分子式:C20H31N

分子量: 285.47

InChI:InChI=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

Mass

MS-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

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