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16485-10-2

DL-泛醇(16485-10-2)红外图谱(IR1)

产品名称:DL-泛醇

CAS:16485-10-2

分子式:C9H19NO4

分子量: 205.25

InChI:InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)

InChIKey: SNPLKNRPJHDVJA-UHFFFAOYSA-N

Smiles:C(NCCCO)(=O)C(O)C(C)(C)CO

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    Mass

    MS-IW-9740          
    (+-)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide
    C9H19NO4            (Mass of molecular ion:    205)
    

       Source Temperature: 170 °C
       Sample Temperature: 150 °C
       Direct, 75 eV
    

          15.0       2.1
          17.0       4.5
          18.0      30.2
          19.0       1.7
          26.0       6.5
          27.0      24.7
          28.0      32.8
          29.0      35.2
          30.0      69.4
          31.0      27.1
          32.0       1.3
          36.0       1.0
          37.0       1.4
          38.0       2.5
          39.0      18.3
          40.0       5.9
          41.0      54.8
          42.0      11.1
          43.0      44.9
          44.0      14.8
          45.0      10.0
          46.0       4.6
          50.0       1.3
          51.0       2.0
          52.0       2.0
          53.0       6.6
          54.0       6.2
          55.0      25.9
          56.0      32.8
          57.0      29.0
          58.0      22.0
          59.0      18.4
          61.0       1.1
          65.0       1.3
          66.0       2.3
          67.0       6.5
          68.0       8.5
          69.0       5.1
          70.0       4.0
          71.0      52.9
          72.0      12.7
          73.0       7.3
          74.0      15.8
          75.0      20.6
          76.0      63.1
          77.0       3.2
          79.0       1.0
          80.0       1.7
          81.0       2.1
          82.0       9.2
          83.0      24.5
          84.0      15.9
          85.0      15.7
          86.0      24.3
          87.0       5.5
          88.0       2.9
          89.0       6.5
          93.0       1.3
          94.0       2.1
          95.0       2.0
          96.0       1.5
          97.0       1.2
          98.0       1.9
          99.0       1.1
         102.0      27.5
         103.0      17.9
         104.0       4.2
         110.0       1.6
         111.0       1.0
         112.0       1.8
         113.0       5.2
         114.0      20.0
         115.0      14.7
         116.0       1.6
         126.0       1.5
         132.0      22.7
         133.0     100.0
         134.0       6.8
         135.0       1.1
         139.0       1.3
         140.0       1.5
         141.0       1.1
         142.0       1.7
         143.0       2.2
         151.0       1.2
         157.0      14.0
         158.0       3.0
         161.0       1.7
         175.0       2.0
         206.0       2.3
    

400 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C9 H19 N O4 0.041 g : 0.5 ml DMSO-d6
    (+-)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.74 B 5.35 C 4.51 D 3.710 E 3.412 F *1 3.301 G 3.18 J *1 3.10 K 1.555 L *2 0.813 M *2 0.798

         Hz     ppm     Int.
    

       3099.00   7.755     47
       3096.80   7.749     33
       3093.26   7.740     90
       3087.28   7.725     48
       2145.14   5.368    136
       2139.53   5.354    136
       1807.01   4.522     48
       1806.76   4.521     48
       1805.91   4.519     46
       1801.64   4.509     87
       1796.26   4.495     85
       1791.63   4.483     79
       1787.23   4.472     45
       1786.50   4.471     45
       1484.50   3.715    160
       1479.00   3.701    158
       1372.80   3.436     62
       1366.70   3.420    138
       1362.06   3.409    156
       1356.57   3.395     66
       1327.88   3.323     44
       1322.75   3.310     48
       1317.63   3.297     67
       1312.38   3.284     63
       1283.33   3.212     47
       1276.98   3.196    114
       1274.17   3.189     83
       1270.14   3.179    115
       1263.79   3.163    119
       1257.08   3.146     38
       1254.88   3.140     36
       1248.05   3.123     70
       1241.94   3.108     82
       1235.11   3.091     60
       1228.88   3.075     34
        634.40   1.588     46
        627.93   1.572    153
        621.46   1.556    226
        614.87   1.539    143
        608.28   1.523     40
        324.95   0.814   1000
        318.97   0.799    973
    

in DMSO-d6

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KBr disc

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nujol mull

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