15489-90-4

羟高铁血红素(15489-90-4)红外图谱(IR2)

分子式:C34H31FeN4O5-

分子量: 631.49

InChI:InChI=1S/C34H34N4O4.Fe.H2O/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);;1H2/q;+3;/p-3/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;

InChIKey: BMUDPLZKKRQECS-HXFTUNQESA-K

Smiles:N12[Fe](O)N3C4=C(C)C(C=C)=C3C=C3C(C)=C(CCC(=O)O)C(=N3)C=C1C(=C(C)C2=CC1C(C)=C(C=C)C(=C4)N=1)CCC(=O)O |c:25,32,t:12,40|

IR1

IR2

Mass

MS-NW-9314          
hematin
C34H33FeN4O5        (Mass of molecular ion:    633)

   Source Temperature: 220 °C
   Sample Temperature: 300 °C
   Direct, 75 eV

      14.0       2.8
      15.0      20.3
      16.0      24.7
      17.0       4.3
      18.0      21.4
      20.0       1.6
      25.0       2.6
      26.0      22.1
      27.0      39.9
      28.0     100.0
      29.0      36.1
      30.0      23.5
      31.0       1.0
      37.0       1.7
      38.0       2.9
      39.0      15.7
      40.0       5.6
      41.0      34.1
      42.0      18.0
      43.0      21.9
      44.0      26.9
      51.0       1.4
      53.0       2.8
      54.0       1.6
      55.0       9.6
      56.0       7.9
      57.0       9.7
      58.0       1.6
      65.0       1.4
      67.0       4.2
      68.0       1.3
      69.0       4.1
      70.0       3.5
      71.0       4.0
      77.0       1.8
      79.0       2.1
      80.0       1.9
      81.0       2.8
      82.0       1.4
      83.0       2.0
      84.0       1.2
      85.0       2.1
      91.0       2.3
      92.0       1.0
      93.0       1.9
      94.0       4.8
      95.0       2.7
      97.0       1.4
     105.0       2.0
     106.0       1.7
     107.0       2.3
     108.0       7.6
     109.0       3.4
     119.0       1.1
     120.0       1.4
     121.0       1.5
     122.0       6.3
     123.0       3.4
     136.0       1.3
     137.0       1.8
     144.0       1.1
     194.0       1.0
     200.5       1.8
     201.0       2.2
     201.5       1.5
     202.0       1.3
     206.0       1.0
     206.5       1.1
     207.0       3.3
     207.5       4.0
     208.0       4.6
     208.5       3.0
     209.0       2.1
     209.5       1.0
     212.5       1.2
     213.0       2.3
     213.5       2.9
     214.0       5.3
     214.5       5.3
     215.0       6.3
     215.5       4.4
     216.0       3.2
     216.5       1.7
     219.0       1.8
     219.5       1.9
     220.0       3.4
     220.5       3.5
     221.0       5.1
     221.5       4.5
     222.0       6.3
     222.5       5.1
     223.0       4.4
     223.5       2.8
     224.0       1.3
     225.5       1.2
     226.0       2.1
     226.5       1.8
     227.0       2.8
     227.5       2.2
     228.0       3.6
     228.5       3.0
     229.0       4.6
     229.5       4.1
     230.0       4.5
     230.5       3.6
     231.0       2.6
     232.0       1.4
     232.5       1.4
     233.0       1.9
     233.5       1.2
     234.0       1.7
     234.5       1.4
     235.0       1.9
     235.5       1.6
     236.0       2.5
     236.5       2.5
     237.0       3.4
     237.5       3.6
     238.0       3.0
     238.5       1.3
     239.0       1.3
     240.0       1.3
     241.0       1.2
     242.0       1.1
     243.0       1.5
     243.5       1.5
     244.0       2.5
     244.5       2.9
     245.0       3.0
     245.5       1.1
     251.0       1.4
     251.5       1.7
     252.0       2.5
     259.0       1.3
     428.0       1.1
     429.0       1.6
     430.0       1.7
     431.0       2.2
     432.0       1.9
     433.0       2.2
     434.0       2.0
     441.0       1.3
     442.0       1.6
     443.0       2.6
     444.0       2.7
     445.0       3.8
     446.0       3.8
     447.0       4.4
     448.0       4.5
     449.0       1.3
     455.0       1.6
     456.0       1.8
     457.0       3.2
     458.0       3.2
     459.0       5.0
     460.0       5.2
     461.0       6.8
     462.0       8.1
     463.0       2.5
     469.0       1.5
     470.0       1.7
     471.0       2.4
     472.0       2.7
     473.0       4.4
     474.0       5.6
     475.0       7.3
     476.0      11.5
     477.0       3.6
     483.0       1.4
     484.0       1.5
     485.0       1.6
     486.0       1.9
     487.0       2.9
     488.0       5.2
     489.0       6.2
     490.0      12.0
     491.0       4.3
     492.0       1.0
     497.0       1.2
     498.0       1.7
     499.0       1.1
     500.0       1.5
     501.0       1.9
     502.0       4.4
     503.0       4.2
     504.0      10.8
     505.0       3.8
     512.0       1.8
     514.0       1.0
     516.0       3.1
     517.0       2.2
     518.0       6.5
     519.0       2.4
     526.0       1.4
     530.0       1.8
     532.0       2.9
     533.0       1.1

KBr disc