50-18-0

环磷酰胺(50-18-0)核磁图(¹HNMR)

产品名称:环磷酰胺

CAS:50-18-0

分子式:C7H15Cl2N2O2P

分子量: 261.09

InChI:InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)

InChIKey: CMSMOCZEIVJLDB-UHFFFAOYSA-N

Smiles:O1CCCNP1(=O)N(CCCl)CCCl

Mass

MS-NW-6932          
cyclophosphamide
C7H15Cl2N2O2P H2O   (Mass of molecular ion:    260)

   Source Temperature: 180 °C
   Sample Temperature: 110 °C
   Direct, 75 eV

      15.0       1.5
      18.0       1.9
      27.0       8.9
      28.0      10.1
      29.0       2.3
      30.0       6.6
      36.0       1.8
      39.0       1.3
      41.0       5.3
      42.0       7.5
      43.0       1.3
      44.0       1.6
      47.0       3.0
      49.0       1.5
      54.0       2.5
      55.0       1.5
      56.0      67.8
      57.0       4.0
      58.0       1.1
      63.0       5.3
      65.0       3.8
      69.0       1.0
      70.0       2.0
      76.0       1.0
      90.0       1.4
      92.0      25.9
      93.0       1.6
      94.0       7.8
     102.0       2.4
     104.0       1.1
     106.0       4.3
     108.0       1.2
     120.0      48.1
     121.0       4.1
     134.0       2.1
     147.0       1.6
     149.0       5.8
     154.0       1.3
     156.0       1.5
     161.0       1.1
     175.0       6.4
     181.0       1.7
     183.0       1.9
     211.0     100.0
     212.0       7.6
     213.0      32.9
     214.0       2.5
     225.0       1.6
     260.0       1.9
     262.0       1.2

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₇ H₁₅ Cl₂ N₂ O₂ P	0.061 g : 0.5 ml CDCl₃
cyclophosphamide

    Assign.     Shift(ppm)

      A     *1      4.431
      B     *1      4.279
      C             3.635
      D     *2   3.50 to 3.380
      E     *2      3.267
      F             3.13
      G             2.5
      J     *3      1.925
      K     *3      1.828
     
     ASSIGNED BY H-H COSY.

     Hz     ppm     Int.

   1786.50   4.471     33
   1783.57   4.463     37
   1780.15   4.455     38
   1776.98   4.447     66
   1775.39   4.443     55
   1773.80   4.439     46
   1772.34   4.435     54
   1770.39   4.430     46
   1769.04   4.427     53
   1767.46   4.423     47
   1765.87   4.419     81
   1762.70   4.411     44
   1759.28   4.403     43
   1756.35   4.395     38
   1721.80   4.309     47
   1717.77   4.299     30
   1716.31   4.295     31
   1709.47   4.278     50
   1708.01   4.274     34
   1705.08   4.267     55
   1693.48   4.238     31
   1466.55   3.670     37
   1460.21   3.654    396
   1453.13   3.637   1000
   1446.29   3.619    534
   1405.40   3.517     46
   1398.93   3.501     58
   1396.97   3.496     30
   1393.80   3.488     73
   1390.63   3.480    155
   1387.21   3.472     98
   1384.03   3.464    255
   1380.98   3.456    211
   1379.03   3.451    201
   1377.20   3.447    166
   1374.02   3.439    255
   1372.44   3.435    281
   1369.02   3.426    166
   1366.58   3.420    173
   1362.06   3.409    189
   1359.13   3.401     71
   1354.74   3.390    109
   1351.81   3.383     32
   1347.05   3.371     55
   1323.36   3.312     33
   1322.27   3.309     33
   1318.85   3.301     36
   1317.87   3.298     35
   1306.88   3.271     37
   1302.61   3.260     41
   1298.83   3.250     35
   1297.85   3.248     35
   1251.34   3.132     82
   1016.11   2.543    215
    779.05   1.950     44
    778.32   1.948     42
    773.93   1.937     49
    769.41   1.926     56
    764.89   1.914     59
    764.28   1.913     58
    760.62   1.904     36
    759.77   1.902     43
    739.50   1.851     49
    737.55   1.846     48
    735.35   1.840     65
    732.67   1.834     46
    732.18   1.833     46
    731.08   1.830     50
    725.83   1.817     34
    721.07   1.805     33

in CDCl3