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51-42-3

酒石酸腎上腺素(51-42-3)質譜(MS)

產品名稱:酒石酸腎上腺素

CAS:51-42-3

分子式:C13H19NO9

分子量: 333.29

InChI:InChI=1S/C9H13NO3.C4H6O6/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;5-1(3(7)8)2(6)4(9)10/h2-4,9-13H,5H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)

InChIKey: YLXIPWWIOISBDD-UHFFFAOYSA-N

Smiles:OC1=C(O)C=CC(C(CNC)O)=C1.OC(C(C(C(O)=O)O)O)=O

  • 圖譜
    Mass

    MS-NW-9086          
    (R)-4-(1-hydroxy-2-(methylamino)ethyl)-1,2-benzenediol bitartrate
    C9H13NO3 C4H6O6     (Mass of molecular ion:    183)
    

       Source Temperature: 230 °C
       Sample Temperature: 210 °C
       Direct, 75 eV
    

          15.0       3.0
          16.0       2.6
          17.0       9.9
          18.0      48.5
          26.0       1.2
          27.0       4.2
          28.0      13.4
          29.0       4.5
          30.0       4.3
          31.0       3.2
          32.0       1.6
          38.0       2.5
          39.0       8.4
          40.0       2.2
          41.0       6.1
          42.0      11.9
          43.0       8.4
          44.0      66.0
          45.0       2.5
          50.0       4.1
          51.0      10.7
          52.0       4.6
          53.0       5.5
          54.0       3.0
          55.0       6.2
          56.0       3.0
          57.0       8.6
          58.0       6.8
          59.0       1.8
          60.0       3.4
          61.0       1.1
          62.0       2.7
          63.0       4.3
          64.0       3.5
          65.0       3.9
          66.0       3.3
          67.0       5.8
          68.0       2.3
          69.0       2.5
          70.0       2.1
          71.0       1.8
          72.0       1.8
          73.0       1.9
          73.5       2.3
          74.0       2.1
          75.0       2.5
          76.0       7.0
          77.0      18.5
          78.0      30.2
          79.0       6.1
          80.0       1.4
          81.0       3.3
          82.0       2.9
          83.0       1.2
          84.0       1.3
          85.0       1.0
          86.0       1.2
          87.0       1.3
          88.0       2.5
          89.0       2.6
          90.0       1.3
          91.0       2.8
          92.0       2.0
          93.0       2.7
          94.0       2.2
          95.0       5.9
          96.0       2.3
          97.0       1.2
          98.0       1.1
         101.0       1.4
         102.0       2.4
         103.0       2.4
         104.0       1.9
         105.0       8.6
         106.0      13.7
         107.0      11.2
         108.0       1.6
         109.0       1.3
         110.0       9.2
         111.0       1.5
         112.0       1.7
         113.0       3.5
         114.0       2.3
         115.0       2.3
         116.0       1.7
         117.0       1.9
         118.0       4.7
         119.0       1.7
         122.0       2.1
         123.0      53.1
         124.0     100.0
         125.0       7.0
         126.0       2.4
         127.0       2.0
         128.0       1.3
         129.0       1.2
         130.0       2.9
         131.0       2.0
         132.0       6.8
         133.0       1.8
         134.0       1.3
         135.0       1.0
         136.0       3.6
         137.0       2.0
         138.0       1.6
         139.0       2.1
         140.0       1.9
         141.0       1.1
         145.0       1.4
         146.0       6.2
         147.0      20.0
         148.0       4.1
         149.0       1.5
         150.0       1.5
         151.0       1.2
         152.0       1.9
         153.0       2.1
         158.0       3.2
         159.0       1.7
         160.0       4.3
         161.0       5.1
         162.0       2.9
         163.0       3.7
         164.0       1.8
         165.0       3.0
         166.0       1.1
         174.0       2.6
         175.0      37.8
         176.0      48.8
         177.0       7.7
         178.0       3.4
         179.0       1.2
         181.0       1.6
         186.0       1.5
         187.0       2.7
         188.0       1.4
         189.0       4.3
         190.0       2.0
         191.0       1.6
         192.0       1.1
         199.0       1.7
         200.0       1.1
         202.0       1.0
         203.0       1.6
         204.0       1.8
         205.0       1.1
         217.0       1.9
         219.0       1.4
         221.0       1.4
         222.0       1.4
         232.0       1.1
         233.0       1.1
         235.0       2.1
         236.0       1.0
         239.0       1.3
         243.0       4.9
         244.0       4.1
         245.0       1.6
         246.0       1.1
         247.0       1.4
         250.0       1.2
         252.0       1.0
         255.0       1.1
         256.0       1.9
         257.0       1.0
         268.0       5.9
         269.0       1.7
         270.0       1.7
         282.0       1.4
         284.0       1.2
         297.0       1.5
         298.0      11.4
         299.0      17.4
         300.0       3.6
         301.0       2.0
    

400 MHz in DMSO-d6

  • 圖譜

    1H NMR 399.65 MHz
    C9 H13 N O3 0.043 g : 0.5 ml DMSO-d6
    (R)-4-(1-hydroxy-2-(methylamino)ethyl)-1,2-benzenediol bitartrate
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.8 B 6.796 C 6.714 D 6.617 E 4.739 F 4.094 G *1 3.005 J *1 2.893 K 2.566

         Hz     ppm     Int.
    

       2716.98   6.799    205
       2715.15   6.794    217
       2687.99   6.726    192
       2680.05   6.706    284
       2649.08   6.629    128
       2647.09   6.624    126
       2640.84   6.608     91
       2639.01   6.604     90
       1900.33   4.755     61
       1898.35   4.751     63
       1890.41   4.731     67
       1888.43   4.726     62
       1888.12   4.725     62
       1636.20   4.095   1000
       1209.87   3.028     44
       1208.95   3.026     43
       1207.43   3.022     48
       1197.36   2.997     73
       1195.22   2.991     70
       1166.08   2.918     57
       1155.40   2.892     68
       1143.34   2.861     38
       1025.54   2.567    730
    

KBr disk

  • 圖譜

Nujol

  • 圖譜

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