Nicardipine hydrochloride(54527-84-3) IR2

Molecular FormulaC26H30ClN3O6

Molecular Weight515.99

InChIInChI=1S/C26H29N3O6.ClH/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19;/h5-12,15,24,27H,13-14,16H2,1-4H3;1H

InChIKey AIKVCUNQWYTVTO-UHFFFAOYSA-N

SmilesC1(C(C(=O)OC)=C(NC(C)=C1C(=O)OCCN(C)CC1C=CC=CC=1)C)C1C=CC=C([N+]([O-])=O)C=1.Cl

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Mass

MS-IW-9317          
2-(benzylmethylamino)ethyl methyl 2,6-dimethyl-4-(m-nitrophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate monohydrochloride
C26H29N3O6 HCl      (Mass of molecular ion:    479)

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

      18.0       2.1
      28.0       2.9
      42.0       4.9
      44.0       1.9
      56.0       2.6
      65.0       3.3
      67.0       2.8
      77.0       1.2
      91.0     100.0
      92.0       8.1
     104.0       1.2
     105.0       2.0
     106.0       1.4
     118.0       1.1
     120.0       5.8
     121.0       1.0
     132.0       3.5
     133.0       1.0
     134.0      98.3
     135.0      10.4
     140.0       1.5
     145.0       1.2
     146.0      25.4
     147.0      78.9
     148.0      26.1
     149.0       2.9
     150.0       1.7
     165.0       5.0
     166.0       1.6
     178.0       1.4
     210.0       4.8
     315.0       2.1

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₂₆ H₂₉ N₃ O₆	0.037 g : 0.5 ml DMSO-d₆
2-(benzylmethylamino)ethyl methyl 2,6-dimethyl-4-(m-nitrophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate monohydrochloride

    Assign.     Shift(ppm)

      A            11.3
      B             9.45
      C             7.97
      D             7.62
      E             7.59
      F             7.52
      G             7.45
      J             5.016
      K             4.45
      L     *1      4.33
      M     *1      4.22
      N             3.572
      Q             3.35
      R             2.58
      S     *2      2.363
      T     *2      2.308

     Hz     ppm     Int.

   3776.55   9.450    212
   3183.90   7.967    202
   3055.57   7.646     38
   3055.11   7.645     38
   3046.72   7.624     85
   3036.35   7.598    147
   3033.60   7.591    140
   3015.44   7.546     34
   3006.74   7.524     59
   3005.37   7.521     58
   2997.13   7.500     54
   2987.98   7.477     40
   2978.06   7.452    264
   2004.70   5.017    345
   1778.11   4.450    111
   1730.96   4.332     40
   1680.30   4.205     38
   1428.53   3.575    462
   1426.85   3.571    453
   1346.13   3.369     48
   1325.68   3.318     44
   1032.10   2.583    189
    944.67   2.364    587
    922.55   2.309   1000

in DMSO-d6