ChemicalBook
English   Japanese   Germany   Korea
返回ChemicalBook首页>CAS数据库列表>51481-61-9更多图谱> 西咪替丁(51481-61-9)核磁图(1HNMR)

51481-61-9

西咪替丁(51481-61-9)核磁图(1HNMR)

产品名称:西咪替丁

CAS:51481-61-9

分子式:C10H16N6S

分子量: 252.34

InChI:InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)

InChIKey: AQIXAKUUQRKLND-UHFFFAOYSA-N

Smiles:N(C#N)C(=NC)NCCSCC1NC=NC=1C

  • 图谱
    Mass

    MS-IW-3607          
    cimetidine
    C10H16N6S           (Mass of molecular ion:    252)
    

       Source Temperature: 160 °C
       Sample Temperature: 150 °C
       Direct, 75 eV
    

          15.0       2.8
          26.0       3.2
          27.0       3.7
          28.0       9.5
          29.0       1.4
          30.0      19.7
          31.0       1.1
          32.0       1.3
          39.0       2.3
          40.0       2.5
          41.0      10.5
          42.0      17.7
          43.0       4.2
          44.0       9.4
          45.0       3.3
          46.0       1.2
          47.0       1.2
          51.0       1.1
          52.0       4.0
          53.0      10.9
          54.0       9.7
          55.0       7.1
          56.0       4.8
          57.0      26.8
          58.0       3.2
          59.0       6.2
          60.0       3.7
          61.0       2.2
          62.0       1.0
          66.0       1.0
          67.0       5.3
          68.0      12.3
          69.0      10.9
          70.0       2.2
          71.0       1.4
          72.0       1.4
          73.0       4.6
          74.0       1.4
          76.0       3.1
          80.0       1.6
          81.0       4.8
          82.0      30.6
          83.0      14.9
          84.0       2.2
          85.0       1.6
          86.0       1.1
          87.0       1.3
          94.0      14.8
          95.0     100.0
          96.0      94.4
          97.0      14.3
          98.0      18.7
          99.0      45.1
         100.0       3.7
         101.0       1.6
         102.0       2.0
         109.0       1.2
         110.0       1.6
         111.0      40.5
         112.0      13.5
         113.0       1.1
         115.0       3.6
         116.0       2.0
         117.0       2.3
         121.0       1.5
         123.0       1.5
         124.0       2.0
         125.0      39.8
         126.0      67.0
         127.0      50.4
         128.0      21.9
         129.0       3.2
         130.0       1.4
         142.0       1.9
         157.0      25.3
         158.0      24.8
         159.0       5.1
         160.0       1.4
         206.0       2.8
         219.0       1.5
         252.0      59.5
         253.0       9.1
         254.0       3.2
    

400 MHz in DMSO-d6

  • 图谱

    1H NMR 399.65 MHz
    C10 H16 N6 S 0.039 g : 0.5 ml DMSO-d6
    cimetidine
    ChemicalStructure
        Assign.     Shift(ppm)
    A 11.9 B 7.482 C 7.3 D 7.18 E 3.650 F 3.310 G 2.704 J 2.567 K 2.133 ASSIGNED BY H-H COSY. J(C,G)=4.6HZ

         Hz     ppm     Int.
    

       2869.30   7.180     61
       1459.47   3.652    433
       1333.82   3.338     68
       1331.44   3.332     43
       1327.41   3.322    138
       1319.17   3.301    142
       1313.30   3.287     77
       1083.06   2.711    601
       1078.48   2.699    597
       1033.43   2.586    149
       1025.92   2.568    189
       1018.77   2.550    140
        853.37   2.136   1000
    

KBr disc

  • 图谱

nujol mull

  • 图谱

  • 图谱

×