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633-03-4

碱性绿 1(633-03-4)核磁图(13CNMR)

产品名称:碱性绿 1

CAS:633-03-4

分子式:C27H34N2O4S

分子量: 482.63

InChI:InChI=1S/C27H35N3.2H2O4S/c1-3-30(4-2)25-12-10-23(11-13-25)26(22-8-6-5-7-9-22)24-14-16-27(17-15-24,18-20-28)19-21-29;2*1-5(2,3)4/h3,5-17,24,26H,1,4,18-21,28-29H2,2H3;2*(H2,1,2,3,4)

InChIKey: UURSSPGMJADCAU-UHFFFAOYSA-N

Smiles:C1(CC[NH3+])(CC[NH3+])C=CC(C(C2=CC=CC=C2)C2=CC=C(N(CC)C=C)C=C2)C=C1.[O-]S(O)(=O)=O.[O-]S(O)(=O)=O

  • 图谱
    Mass

    MS-NW-9189          
    brilliant green
    C27H34N2O4S         (Mass of molecular ion:    482)
    

       Source Temperature: 200 °C
       Sample Temperature: 300 °C
       Direct, 75 eV
    

          17.0       6.6
          18.0      31.5
          27.0       3.9
          28.0       4.6
          29.0       6.2
          30.0       1.5
          32.0       1.7
          34.0       2.6
          38.0       1.0
          39.0       5.0
          40.0       1.0
          41.0       2.6
          42.0       2.7
          43.0       1.9
          44.0       1.9
          48.0      11.0
          50.0       2.6
          51.0       8.5
          52.0       2.7
          53.0       3.5
          54.0       1.4
          55.0       1.6
          56.0       1.5
          57.0       1.9
          63.0       3.1
          64.0      36.0
          65.0       8.7
          66.0       4.6
          67.0       1.2
          69.0       1.3
          71.0       1.2
          75.0       1.0
          76.0       2.1
          77.0      25.7
          78.0       6.6
          79.0       8.8
          80.0       1.3
          82.0       1.3
          83.0       1.8
          84.0       1.0
          84.5       1.2
          85.0       1.0
          89.0       2.8
          90.0       3.6
          90.5       1.6
          91.0      49.4
          91.5       1.4
          92.0       6.8
          93.0       9.2
          94.0       1.3
          96.5       2.2
          97.0       1.6
          97.5       4.3
          98.0       3.3
         102.0       1.0
         103.0       2.6
         104.0       7.9
         105.0       7.9
         105.5       1.9
         106.0      78.3
         107.0       6.9
         110.0       1.0
         111.0       1.3
         111.5       1.7
         112.0       3.6
         115.0       3.9
         116.0       1.3
         117.0       2.6
         118.0      11.6
         119.0       5.3
         119.5       4.1
         120.0       7.9
         121.0      22.4
         122.0       3.6
         126.0       1.0
         127.0       1.7
         128.0       2.9
         129.0       1.3
         130.0       1.4
         132.0       3.5
         133.0       3.2
         134.0      61.5
         135.0       7.1
         139.0       2.0
         140.0       1.2
         141.0       1.9
         142.0       1.0
         143.0       2.2
         146.0       1.0
         147.0       1.6
         148.0       3.4
         149.0      24.6
         150.0      13.7
         150.5       2.5
         151.0       2.2
         152.0       9.2
         153.0       4.1
         154.0       2.3
         155.0       1.5
         156.0       1.5
         157.0       3.1
         162.0       1.7
         163.0       2.4
         164.0      12.9
         164.5       2.7
         165.0      27.4
         166.0      14.5
         167.0      11.1
         168.0       2.7
         171.0       2.9
         171.5       1.4
         177.0       1.1
         178.0      30.3
         178.5       8.4
         179.0       4.9
         180.0       5.3
         181.0       3.1
         182.0       9.2
         183.0      11.4
         184.0       1.9
         185.0       2.1
         185.5       2.6
         186.0       1.6
         190.0       1.0
         192.0       2.3
         193.0      14.1
         193.5       3.6
         194.0      16.1
         195.0       5.4
         196.0      70.9
         197.0      12.1
         198.0       1.0
         207.0       1.1
         208.0       4.6
         209.0       4.8
         210.0      11.9
         211.0      38.6
         212.0       6.7
         214.0       2.3
         221.0       2.8
         222.0       3.6
         223.0       2.2
         224.0     100.0
         225.0      19.0
         226.0       2.3
         230.0       1.1
         231.0       1.5
         232.0       3.6
         233.0       4.2
         234.0       1.1
         235.0       1.5
         236.0       1.6
         237.0      11.8
         238.0      17.9
         239.0      46.5
         240.0       9.3
         241.0       2.2
         242.0       1.0
         251.0       1.5
         252.0       1.1
         253.0       5.5
         254.0       1.5
         265.0       5.3
         266.0       1.5
         268.0       1.7
         270.0       1.6
         275.0       1.2
         279.0       1.0
         281.0       7.6
         282.0       2.3
         284.0       1.1
         286.0       1.3
         296.0       2.9
         297.0       1.4
         299.0       5.3
         300.0       1.6
         302.0       1.1
         309.0      30.7
         310.0       7.9
         311.0       1.4
         313.0       2.8
         314.0       4.8
         315.0       3.5
         327.0      18.6
         328.0       5.4
         329.0       2.3
         330.0       4.6
         331.0       1.2
         341.0       6.0
         342.0       2.5
         343.0      16.9
         344.0       4.9
         352.0       1.4
         356.0       1.4
         357.0       4.4
         358.0      19.6
         359.0       4.9
         365.0       3.5
         366.0       1.2
         369.0       1.1
         371.0      60.8
         372.0      21.9
         373.0       3.4
         380.0       2.7
         384.0       1.0
         385.0       9.6
         386.0      77.0
         387.0      28.6
         388.0       4.2
    

90 MHz in DMSO-d6

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    1H NMR 89.56 MHz
    C27 H34 N2 O4 S 0.038 g : 0.5 ml DMSO-d6
    brilliant green
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.79 to 7.26 B 7.35 C 7.11 D 4.9 E 3.67 F 1.24 D-PEAK INCLUDES H2O.

         Hz     ppm     Int.
    

        692.06   7.728    132
        690.31   7.708    203
        682.56   7.622    172
        662.94   7.403    361
        653.69   7.299    473
        639.50   7.141    415
        630.13   7.036    187
        629.88   7.034    187
        341.38   3.812    101
        340.06   3.798    128
        339.63   3.793    129
        339.31   3.789    129
        339.00   3.786    131
        338.63   3.782    128
        337.94   3.774    129
        337.63   3.770    136
        332.63   3.715    339
        325.75   3.638    355
        322.31   3.599    152
        321.19   3.587    139
        320.75   3.582    138
        320.00   3.574    144
        319.44   3.567    146
        319.13   3.564    147
        318.44   3.556    142
        117.63   1.314    442
        110.75   1.237   1000
        104.06   1.162    363
        103.75   1.159    363
    

in DMSO-d6

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KBr disc

  • 图谱

nujol mull

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  • 图谱

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