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5786-96-9

盐酸士的宁(5786-96-9)红外图谱(IR3)

产品名称:盐酸士的宁

CAS:5786-96-9

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|

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    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

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

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KBr disc

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liquid film

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nujol mull

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