7048-02-4

L-HISTIDINE MONOHYDROCHLORIDE MONOHYDRATE(7048-02-4) ¹³C NMR

Product NameL-HISTIDINE MONOHYDROCHLORIDE MONOHYDRATE

CAS 7048-02-4

Molecular FormulaC6H12ClN3O3

Molecular Weight209.63

InChIInChI=1/C6H9N3O2.ClH.H2O/c7-5(6(10)11)1-4-2-8-3-9-4;;/h2-3,5H,1,7H2,(H,8,9)(H,10,11);1H;1H2/t5-;;/s3

InChIKey CMXXUDSWGMGYLZ-WHWWGIJDNA-N

SmilesC(O)(=O)[C@H](CC1N=CNC=1)N.[H]Cl.[H]O[H] |&1:3,r|

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L-HISTIDINE MONOHYDROCHLORIDE MONOHYDRATE(7048-02-4) <sup>13</sup>C NMR
Mass

MS-IW-6630          
L-histidine hydrochloride
C6H9N3O2 HCl H2O    (Mass of molecular ion:    155)

   Source Temperature: 180 °C
   Sample Temperature: 200 °C
   Direct, 75 eV

      17.0       1.0
      18.0       4.9
      26.0       1.8
      27.0       8.1
      28.0      14.6
      29.0       1.7
      30.0       1.7
      35.0       3.7
      36.0      45.8
      37.0       1.4
      38.0      15.2
      39.0       2.0
      40.0       1.8
      41.0       2.8
      42.0       2.2
      43.0       1.0
      44.0       4.3
      52.0       2.3
      53.0       2.1
      54.0      11.3
      55.0       6.8
      56.0       4.1
      66.0       1.4
      68.0       1.2
      69.0       1.4
      74.0       2.4
      80.0       1.6
      81.0      46.1
      82.0     100.0
      83.0      11.7
      93.0       4.3
      94.0       1.8
     107.0       2.0
     109.0       5.8
     110.0      19.2
     111.0       1.9
     137.0       1.1
     155.0       1.8
     156.0       2.7

400 MHz in D2O

L-HISTIDINE MONOHYDROCHLORIDE MONOHYDRATE(7048-02-4) <sup>13</sup>C NMR

¹H NMR	399.65 MHz
C₆ H₉ N₃ O₂	0.037 g : 0.5 ml D₂O
L-histidine hydrochloride

    Assign.     Shift(ppm)

      A             8.688
      B             7.421
      C             4.061
      D     *1      3.383
      E     *1      3.360
     
     THE SOLVENT SIGNAL REMOVED.

     Hz     ppm     Int.

   3472.29   8.689   1000
   3470.92   8.685    957
   2966.31   7.423    840
   1630.10   4.079    525
   1623.38   4.063    880
   1620.64   4.056     49
   1616.97   4.046    583
   1368.71   3.425     63
   1368.10   3.424     60
   1362.46   3.410     71
   1361.85   3.408     67
   1352.84   3.386    611
   1352.23   3.384    611
   1349.49   3.377    646
   1349.03   3.376    641
   1346.59   3.370    605
   1345.98   3.368    587
   1342.77   3.360    592
   1333.77   3.338     76
   1333.16   3.336     75
   1326.90   3.321     68
   1326.29   3.319     66

in D2O