5786-96-9

盐酸士的宁(5786-96-9)红外图谱(IR3)

分子式:C23H27ClN2O4

分子量: 430.93

InChI:InChI=1/C23H26N2O4.ClH/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18;/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3;1H/t13-,18-,19-,21-,22-,23+;/s3

InChIKey: LOAGDNZFQUISCJ-PWGSWZEPNA-N

Smiles:O=C1C[C@]2([H])OCC=C3C[N@@]4CC[C@@]56[C@]4([H])C[C@]3([H])[C@]2([H])[C@]5([H])N1C1=CC(OC)=C(OC)C=C16.Cl |&1:3,10,13,14,17,19,21,r|

Mass

MS2004-02413WA      
brucine hydrochloride
C23H26N2O4 HCl      (Mass of molecular ion:    394)

   Source Temperature: 250 °C
   Sample Temperature:  80 °C
   Direct, 70 eV

      36.0       2.2
      41.0       1.1
      42.0       1.0
      55.0       1.7
      56.0       1.0
      77.0       1.6
      79.0       1.6
      80.0       1.0
      91.0       1.6
      93.0       1.0
      94.0       1.1
     106.0       1.2
     107.0       3.2
     108.0       1.9
     117.0       1.1
     119.0       1.1
     120.0       3.7
     121.0       1.6
     122.0       1.3
     132.0       1.0
     133.0       1.0
     134.0       2.0
     136.0       1.8
     138.0       1.5
     146.0       1.7
     160.0       1.3
     161.0       1.8
     162.0       3.1
     163.0       1.2
     174.0       1.5
     188.0       1.5
     189.0       1.8
     190.0       2.9
     191.0       1.3
     197.0       3.6
     202.0       1.0
     203.0       4.9
     204.0       2.5
     228.0       1.0
     243.0       1.0
     244.0       1.1
     256.0       1.3
     257.0       1.5
     258.0       1.0
     280.0       1.2
     351.0       1.2
     365.0       1.3
     379.0      18.3
     380.0       4.6
     393.0       3.0
     394.0     100.0
     395.0      25.6
     396.0       4.0

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₂₃ H₂₆ N₂ O₄	saturated in CDCl₃
brucine hydrochloride

    Assign.     Shift(ppm)

      A             7.789
      B             6.894
      C             6.406
      D             4.59
      E             4.379
      F     *1      4.265
      G     *2      4.22
      J     *1      4.12
      K             4.00
      L             3.988
      M             3.903
      N             3.896
      P     *2      3.391
      Q     *3      3.38
      R     *3      3.21
      S     *4      3.155
      T     *5      2.682
      U             2.603
      V     *6      2.57
      W     *5      2.209
      X     *4      2.100
      Y     *6      1.745
      Z             1.417

     Hz     ppm     Int.

   3113.04   7.790    366
   2755.62   6.896    229
   2560.42   6.407     46
   2559.81   6.406     46
   1835.33   4.593     39
   1756.59   4.396     34
   1753.42   4.388     59
   1750.24   4.380     41
   1748.17   4.375     40
   1745.00   4.367     57
   1741.94   4.359     32
   1716.55   4.296     43
   1709.47   4.278     48
   1702.39   4.260     69
   1695.43   4.243     62
   1685.67   4.218     32
   1671.63   4.183     34
   1654.54   4.140     41
   1648.80   4.126     40
   1603.39   4.012     35
   1598.75   4.001    136
   1594.85   3.991     36
   1593.99   3.989     36
   1592.77   3.986     38
   1592.04   3.984     39
   1591.43   3.983     39
   1588.26   3.975    123
   1559.94   3.904   1000
   1557.13   3.897    912
   1362.18   3.409     65
   1359.13   3.401     35
   1348.51   3.375     88
   1277.59   3.197     32
   1276.61   3.195     32
   1274.05   3.188     71
   1265.50   3.167     73
   1256.35   3.144     72
   1247.80   3.123     59
   1082.03   2.708     67
   1078.98   2.700     66
   1064.33   2.664     61
   1061.28   2.656     62
   1040.41   2.604    187
   1021.12   2.556     35
    888.06   2.223     33
    887.82   2.222     33
    880.49   2.204     33
    847.66   2.122     44
    841.55   2.106     46
    705.08   1.765     45
    704.59   1.764     46
    689.33   1.725     42
    573.85   1.436     32
    570.92   1.429     50
    567.99   1.422     32
    563.35   1.410     32
    560.42   1.403     49

in CDCl3