24286-13-3

4-氨基-L-苯丙氨酸盐酸盐半水(24286-13-3)红外图谱(IR2)

产品名称:4-氨基-L-苯丙氨酸盐酸盐半水

CAS:24286-13-3

分子式:C18H27ClN4O5

分子量: 414.88

InChI:InChI=1/2C9H12N2O2.ClH.H2O/c2*10-7-3-1-6(2-4-7)5-8(11)9(12)13;;/h2*1-4,8H,5,10-11H2,(H,12,13);1H;1H2/t2*8-;;/s3

InChIKey: LVCNYJHEXVGOCY-IKMRLYORNA-N

Smiles:[C@H](N)(CC1C=CC(N)=CC=1)C(=O)O.[C@H](N)(CC1C=CC(N)=CC=1)C(=O)O.O.Cl |&1:0,13,r|

Mass

MS-NW-9270          
4-amino-L-phenylalanine hydrochloride
C9H12N2O2 HCl H2O   (Mass of molecular ion:    180)

   Source Temperature: 220 °C
   Sample Temperature: 180 °C
   Direct, 75 eV

      36.0       3.5
      38.0       1.2
      67.0       1.2
      67.5       1.0
      77.0       3.3
      78.0       1.1
      79.0       3.0
      91.0       1.0
      93.0       1.3
     106.0     100.0
     107.0       9.0
     118.0       2.4
     134.0       1.4
     135.0       1.8
     180.0       5.8

400 MHz in D2O

¹H NMR	399.65 MHz
C₉ H₁₂ N₂ O₂	0.038 g : 0.5 ml D₂O
4-amino-L-phenylalanine hydrochloride

    Assign.     Shift(ppm)

      A             7.404
      B             7.349
      C             4.011
      D     *1      3.256
      E     *1      3.187
     
     SOLVENT PEAK REMOVED

     Hz     ppm     Int.

   2967.41   7.426     52
   2965.09   7.420    420
   2963.01   7.415    191
   2958.74   7.404    229
   2956.42   7.398    886
   2942.26   7.363    155
   2940.06   7.357   1000
   2937.87   7.352    285
   2933.59   7.341    193
   2931.40   7.335    516
   2929.20   7.330     73
   1609.99   4.029    249
   1604.25   4.015    307
   1602.78   4.011    369
   1596.92   3.996    276
   1314.33   3.289    105
   1308.47   3.275    107
   1299.80   3.253    254
   1294.07   3.239    242
   1281.49   3.207    259
   1274.29   3.189    249
   1267.09   3.171    111
   1259.77   3.153    107

in D2O

KBr disc

nujol mull

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