633-03-4

碱性绿 1(633-03-4)核磁图(¹³CNMR)

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

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

¹H NMR	89.56 MHz
C₂₇ H₃₄ N₂ O₄ S	0.038 g : 0.5 ml DMSO-d₆
brilliant green

    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