16485-10-2

DL-泛醇(16485-10-2)核磁圖(¹³CNMR)

產(chǎn)品名稱: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

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

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

    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