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59-05-2

甲氨蝶呤(59-05-2)核磁图(13CNMR)

产品名称:甲氨蝶呤

CAS:59-05-2

分子式:C20H22N8O5

分子量: 454.45

InChI:InChI=1/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/s3

InChIKey: FBOZXECLQNJBKD-VHLFKADZNA-N

Smiles:NC1=NC(N)=NC2=NC=C(CN(C3C=CC(C(=O)N[C@H](C(=O)O)CCC(=O)O)=CC=3)C)N=C12 |&1:19,r|

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    Mass

    MS2006-03286WA      
    L-(+)-ametopterin
    C20H22N8O5 (H2O)    (Mass of molecular ion:    454)
    

       Source Temperature: 250 °C
       Sample Temperature: 295 °C
       Direct, 70 eV
       comment:  pattern varys. middle stage pattern is recorded.
    

          17.0       1.7
          18.0       6.0
          26.0       3.1
          27.0       6.3
          28.0      21.9
          29.0       3.7
          30.0       9.9
          31.0       1.1
          32.0       1.1
          37.0       1.1
          38.0       2.5
          39.0       7.6
          40.0       1.9
          41.0      11.5
          42.0       3.2
          43.0       5.9
          44.0      22.6
          45.0       4.0
          50.0       4.2
          51.0       5.4
          52.0       3.4
          52.5       1.0
          53.0       2.7
          54.0       3.4
          55.0       3.6
          56.0       9.1
          57.0       1.1
          61.5       1.5
          62.0       1.7
          63.0       3.8
          64.0       3.0
          65.0       8.1
          66.0       3.8
          66.5       1.4
          67.0       1.7
          68.0       2.5
          69.0       1.3
          73.0       1.6
          74.0       2.5
          75.0       2.3
          76.0       3.0
          77.0      12.7
          78.0       5.6
          79.0       7.8
          80.0       2.3
          81.0       1.6
          82.0       1.3
          83.0       1.9
          84.0      53.9
          85.0       3.5
          90.0       1.5
          91.0       3.5
          92.0       1.6
          93.0       1.0
          94.0       1.3
          95.0       1.0
         104.0       4.3
         105.0       3.7
         106.0      21.0
         107.0      12.3
         108.0       3.4
         109.0       1.5
         110.0       1.0
         118.0       1.0
         120.0       2.1
         121.0       1.8
         122.0       1.6
         124.0       2.5
         129.0       2.4
         132.0       2.7
         133.0       3.8
         134.0      43.3
         135.0       8.4
         136.0       1.0
         137.0       1.1
         148.0       9.8
         149.0       7.5
         150.0      67.7
         151.0     100.0
         152.0       9.0
         153.0       1.2
         159.0       1.4
         160.0       1.0
         164.0       1.6
         175.0      17.5
         176.0      49.6
         177.0       5.5
         222.0       1.4
         261.0       2.3
         262.0       1.2
         281.0       2.4
         325.0       1.7
    

in DMSO-d6

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in DMSO-d6

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KBr disc

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nujol mull

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