483-04-5

蘿巴新(483-04-5)紅外圖譜(IR1)

產(chǎn)品名稱:蘿巴新

分子式:C21H24N2O3

分子量: 352.43

InChI:InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1

InChIKey: GRTOGORTSDXSFK-XJTZBENFSA-N

Smiles:N1C2=C(C=CC=C2)C2=C1[C@@]1(C[C@]3([C@]([C@H](C)OC=C3C(OC)=O)([H])CN1CC2)[H])[H]

Mass

MS-IW-2130          
ajmalicine
C21H24N2O3          (Mass of molecular ion:    352)

   Source Temperature: 160 °C
   Sample Temperature: 170 °C
   Direct, 75 eV

      15.0       2.9
      27.0       2.7
      28.0       3.2
      29.0       4.4
      39.0       5.1
      40.0       1.1
      41.0       5.8
      42.0       9.3
      43.0       2.9
      51.0       2.1
      52.0       1.1
      53.0       3.6
      54.0       2.0
      55.0      13.4
      56.0       2.4
      59.0       2.3
      63.0       1.5
      65.0       2.7
      66.0       1.3
      67.0       2.3
      68.0       1.6
      75.0       1.0
      76.0       1.2
      77.0       8.2
      78.0       1.8
      79.0       2.9
      80.0       1.2
      81.0       1.3
      82.0       1.0
      89.0       2.0
      90.0       1.3
      91.0       2.5
      92.0       1.3
      93.0       1.2
      94.0       1.1
      95.0       4.1
      96.0       1.1
     101.0       1.5
     102.0       2.4
     103.0       2.3
     104.0       1.2
     107.0       1.6
     109.0       1.0
     110.0       1.2
     111.0       1.4
     114.0       1.4
     115.0       8.5
     116.0       3.4
     117.0       3.7
     118.0       1.8
     121.0       1.3
     123.0       2.7
     125.0       1.4
     127.0       5.1
     128.0       9.2
     129.0      11.0
     130.0       7.4
     131.0       2.1
     137.0       1.0
     139.0       1.9
     140.0       3.1
     141.0       2.5
     142.0       7.7
     143.0      14.5
     144.0      12.0
     145.0       1.9
     146.0       1.0
     152.0       1.5
     153.0       3.8
     154.0      11.5
     155.0       9.2
     156.0     100.0
     157.0      19.1
     158.0       2.3
     160.0       1.9
     160.5       1.1
     166.0       2.0
     167.0       7.7
     168.0      10.5
     169.0      28.0
     170.0      17.5
     171.0      14.6
     172.0       2.5
     176.0       9.0
     176.5       2.2
     178.0       1.2
     179.0       1.3
     180.0       3.9
     181.0       2.5
     182.0       6.0
     183.0      12.3
     184.0      76.0
     185.0      17.3
     186.0       2.9
     191.0       1.1
     192.0       1.3
     193.0       1.4
     194.0       1.7
     195.0       2.5
     196.0       3.6
     197.0       3.3
     198.0       2.2
     204.0       1.2
     205.0       1.5
     206.0       2.8
     207.0       3.1
     208.0       5.9
     209.0      19.5
     210.0       4.4
     211.0       1.1
     218.0       1.1
     219.0       1.4
     220.0       1.5
     221.0       3.8
     222.0       4.9
     223.0       5.6
     224.0       2.4
     225.0      11.5
     226.0       2.2
     234.0       1.1
     235.0       2.9
     236.0       1.7
     237.0       2.1
     238.0       2.6
     246.0       2.3
     247.0       1.5
     249.0       2.9
     250.0       1.1
     251.0       2.2
     263.0       2.4
     264.0       1.0
     265.0       5.2
     266.0       1.1
     291.0       1.1
     292.0       1.1
     293.0       1.8
     319.0       1.1
     321.0       2.9
     323.0       1.6
     337.0       3.2
     351.0      38.5
     352.0      53.2
     353.0      12.6
     354.0       2.4

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₂₁ H₂₄ N₂ O₃	0.035 g : 0.5 ml CDCl₃
ajmalicine

    Assign.     Shift(ppm)

      A             8.06
      B             7.535
      C             7.460
      D             7.273
      E             7.123
      F             7.076
      G             4.409
      J             3.733
      K             3.365
      L             3.211
      M             3.081
      N             3.00
      P             2.946
      Q             2.733
      R             2.664
      S             2.413
      T             2.212
      U             2.132
      V             1.305
      X             1.163
     
     ASSIGNED BY C-H AND H-H COSY

     Hz     ppm     Int.

   3221.80   8.062     65
   3012.57   7.539    156
   3010.74   7.534    158
   2985.47   7.471     67
   2977.91   7.452     75
   2910.77   7.284     72
   2904.05   7.267     68
   2903.08   7.265     99
   2855.59   7.146     34
   2854.37   7.143     38
   2848.51   7.128     72
   2847.29   7.125     72
   2840.70   7.108     60
   2839.23   7.105     53
   2834.84   7.094     70
   2833.50   7.090     73
   2827.03   7.074     77
   2826.05   7.072     75
   2819.95   7.057     37
   2818.85   7.054     32
   1767.94   4.424     40
   1764.04   4.414     43
   1761.35   4.408     42
   1757.45   4.398     43
   1492.07   3.734   1000
   1351.56   3.382     35
   1349.85   3.378     37
   1340.21   3.354     37
   1338.62   3.350     38
   1289.55   3.227     43
   1277.22   3.196     44
   1235.23   3.091     35
   1230.10   3.078     33
   1224.12   3.063     47
   1183.84   2.963     54
   1181.27   2.956     62
   1173.58   2.937     53
   1170.90   2.930     53
   1101.32   2.756     30
   1098.63   2.749     33
   1097.17   2.746     40
   1081.91   2.708     34
   1076.90   2.695     37
   1065.92   2.668     56
   1061.65   2.657     43
    965.58   2.417     34
    964.48   2.414     34
    962.52   2.409     30
    896.85   2.245     40
    885.74   2.217     84
    875.24   2.191     74
    850.46   2.129     36
    527.47   1.320     62
    515.26   1.290     60
    468.26   1.172    329
    461.67   1.156    331

in CDCl3