738-70-5

甲氧芐啶(738-70-5)核磁圖(¹³CNMR)

產(chǎn)品名稱(chēng):甲氧芐啶

CAS:738-70-5

分子式:C14H18N4O3

分子量: 290.32

InChI:InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)

InChIKey: IEDVJHCEMCRBQM-UHFFFAOYSA-N

Smiles:C1(N)=NC=C(CC2=CC(OC)=C(OC)C(OC)=C2)C(N)=N1

Mass

MS-IW-3436          
5-(3,4,5-trimethoxybenzyl)-2,4-pyrimidinediamine
C14H18N4O3          (Mass of molecular ion:    290)

   Source Temperature: 180 °C
   Sample Temperature: 160 °C
   Direct, 75 eV

      28.0       1.1
      39.0       1.2
      43.0       2.9
      51.0       1.0
      52.0       1.0
      53.0       1.4
      54.0       1.1
      65.0       1.0
      66.0       1.0
      77.0       1.4
      79.0       1.0
      80.0       1.1
      81.0       4.6
      92.0       1.3
      93.0       1.0
      95.0       1.5
     102.0       1.2
     105.0       1.1
     119.0       1.4
     121.0       1.0
     122.0       1.9
     123.0      10.0
     124.0       1.4
     129.0       1.3
     129.5       1.5
     130.0       1.3
     145.0       4.0
     146.0       1.2
     147.0       2.0
     148.0       1.1
     160.0       1.0
     161.0       1.6
     171.0       1.0
     172.0       1.7
     173.0       1.8
     174.0       1.0
     184.0       1.4
     185.0       1.4
     187.0       1.3
     188.0       1.0
     189.0       3.9
     190.0       1.0
     200.0       5.7
     201.0       3.1
     212.0       1.2
     213.0       1.3
     215.0       3.9
     216.0       2.4
     217.0       2.8
     227.0       1.5
     228.0       3.0
     229.0       1.7
     230.0       1.0
     231.0       2.0
     232.0       1.8
     233.0       1.4
     242.0       1.7
     243.0      12.7
     244.0       3.9
     245.0       1.7
     247.0       1.3
     257.0       2.4
     258.0       2.4
     259.0      27.2
     260.0       5.2
     275.0      26.1
     276.0       4.4
     289.0       5.3
     290.0     100.0
     291.0      16.7
     292.0       1.9

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₄ H₁₈ N₄ O₃	0.035 g : 0.5 ml DMSO-d₆
5-(3,4,5-trimethoxybenzyl)-2,4-pyrimidinediamine

    Assign.     Shift(ppm)

      A             7.529
      B             6.559
      C     *1      6.14
      D     *1      5.76
      E             3.725
      F             3.620
      G             3.533

     Hz     ppm     Int.

   3009.03   7.530    149
   2621.34   6.560    318
   2452.15   6.136     80
   2301.39   5.759    125
   1488.65   3.725   1000
   1446.78   3.621    711
   1411.99   3.534    166

in DMSO-d6