L-HOMOCITRULLINE(1190-49-4) ¹³C NMR

Product NameL-HOMOCITRULLINE

CAS 1190-49-4

Molecular FormulaC7H15N3O3

Molecular Weight189.21

InChIInChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1

InChIKey XIGSAGMEBXLVJJ-YFKPBYRVSA-N

SmilesC(O)(=O)[C@H](CCCCNC(N)=O)N

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Mass

MS-NW-2594          
L-homocitrulline
C7H15N3O3           (Mass of molecular ion:    189)

   Source Temperature: 230 °C
   Sample Temperature: 190 °C
   Direct, 75 eV

      15.0       2.5
      16.0      13.8
      17.0      20.7
      18.0      21.4
      26.0       1.3
      27.0       5.7
      28.0      22.2
      29.0       5.6
      30.0     100.0
      31.0       2.2
      36.0       1.1
      39.0       3.9
      40.0       1.0
      41.0       9.3
      42.0      10.6
      43.0      29.9
      44.0      24.2
      45.0       3.6
      46.0       1.6
      53.0       1.2
      54.0       3.8
      55.0       8.2
      56.0      47.9
      57.0       8.4
      58.0       2.6
      59.0       4.9
      60.0       1.6
      67.0       4.6
      68.0       1.9
      69.0       2.5
      70.0       6.8
      71.0       6.4
      72.0      35.8
      73.0       3.6
      74.0       8.0
      75.0       2.0
      81.0       1.2
      82.0      10.0
      83.0      16.6
      84.0      52.4
      85.0       4.5
      87.0       1.3
      88.0       1.4
      89.0       1.3
      99.0       3.6
     100.0       4.1
     101.0       2.6
     110.0       2.1
     111.0       3.8
     113.0       2.3
     117.0       1.2
     125.0       1.8
     127.0       4.6
     128.0       3.9
     129.0       4.3
     130.0       1.7
     153.0       1.1
     154.0       1.3

400 MHz in D2O

¹H NMR	399.65 MHz
C₇ H₁₅ N₃ O₃	0.041 g : 0.5 ml D₂O
L-homocitrulline

    Assign.     Shift(ppm)

      A             3.745
      B             3.112
      C             1.878
      D             1.537
      E             1.41

     Hz     ppm     Int.

   1502.44   3.760    330
   1495.85   3.743    483
   1490.11   3.729    329
   1250.73   3.130    498
   1244.02   3.113   1000
   1237.06   3.096    529
    765.87   1.917    147
    759.64   1.901    297
    753.17   1.885    285
    749.27   1.875    359
    746.95   1.870    183
    743.53   1.861    308
    736.45   1.843    163
    631.35   1.580     78
    630.37   1.578     78
    630.13   1.577     78
    623.05   1.559    282
    615.97   1.542    493
    609.01   1.524    444
    602.29   1.508    177
    582.52   1.458    115
    579.10   1.450     89
    575.56   1.441    185
    572.63   1.433    164
    568.73   1.424    197
    566.28   1.417    293
    562.01   1.407    185
    559.08   1.399    242
    557.25   1.395    210
    553.34   1.385    144
    550.42   1.378    146
    547.36   1.370    119
    544.68   1.363     81
    544.43   1.363     81
    541.02   1.354     77

in D2O