59160-29-1

尼多非林(59160-29-1)红外图谱(IR2)

分子式:C14H18N2O5

分子量: 294.3

InChI:InChI=1S/C14H18N2O5/c1-9-4-3-5-10(2)14(9)15-11(17)6-16(7-12(18)19)8-13(20)21/h3-5H,6-8H2,1-2H3,(H,15,17)(H,18,19)(H,20,21)

InChIKey: DJQJFMSHHYAZJD-UHFFFAOYSA-N

Smiles:C(O)(=O)CN(CC(O)=O)CC(NC1=C(C)C=CC=C1C)=O

¹HNMR

IR1

IR2

Mass

MS-NW-7049          
N-(2,6-dimethylphenylcarbamoylmethyl)iminodiacetic acid
C14H18N2O5          (Mass of molecular ion:    294)

   Source Temperature: 260 °C
   Sample Temperature: 180 °C
   Direct, 75 eV

      15.0       3.7
      27.0       3.6
      28.0       5.8
      29.0       1.4
      30.0       4.2
      31.0       4.5
      39.0       5.6
      40.0       1.8
      41.0       6.7
      42.0      70.0
      43.0       6.2
      44.0       5.5
      45.0       1.7
      50.0       1.2
      51.0       4.3
      52.0       2.7
      53.0       3.4
      54.0       1.7
      55.0       1.0
      56.0       5.8
      57.0      11.9
      58.0      21.5
      59.0       1.5
      60.0      11.4
      63.0       2.8
      64.0       1.3
      65.0       5.8
      66.0       1.4
      70.0       1.2
      72.0       1.0
      74.0       3.3
      77.0      14.2
      78.0       4.7
      79.0       5.9
      80.0       1.4
      86.0       1.2
      88.0      69.3
      89.0       4.5
      90.0       1.6
      91.0      12.4
      92.0       4.1
      93.0       2.8
      95.5       1.1
     100.0       3.6
     101.0      14.3
     102.0      43.1
     103.0       7.2
     104.0       3.8
     105.0       9.0
     106.0       9.3
     107.0       1.6
     116.0       1.8
     117.0       3.7
     118.0      10.6
     119.0       6.6
     120.0      37.6
     121.0      31.0
     122.0       6.0
     124.5       1.0
     128.0      12.8
     129.0       1.2
     130.0       3.2
     131.0       2.4
     132.0      13.9
     133.0       5.1
     134.0      18.2
     135.0       2.0
     144.0       1.6
     145.0       5.0
     146.0     100.0
     147.0      12.9
     148.0       8.7
     149.0       1.1
     160.0       1.9
     161.0       1.4
     162.0       1.6
     163.0      20.3
     164.0       2.5
     174.0       1.0
     189.0       1.6
     191.0       3.3
     203.0       1.6
     204.0       2.4
     205.0       2.1
     206.0       1.3
     231.0       6.2
     232.0       2.0
     235.0       1.0
     248.0       2.2
     249.0       7.2
     250.0       1.5
     276.0       6.9
     277.0       1.2
     294.0      12.8
     295.0       2.5

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₄ H₁₈ N₂ O₅	0.043 g : 0.5 ml DMSO-d₆
N-(2,6-dimethylphenylcarbamoylmethyl)iminodiacetic acid

    Assign.     Shift(ppm)

      A            12.6
      B             9.50
      C             7.07
      D             3.593
      E             3.511
      F             2.148

     Hz     ppm     Int.

   5039.27  12.610     24
   3798.14   9.504    122
   2826.08   7.072    540
   1436.39   3.595    564
   1403.42   3.512    301
    858.68   2.149   1000

KBr disc