N-Cbz-D-Alanine(26607-51-2) Raman

Product NameN-Cbz-D-Alanine

CAS 26607-51-2

Molecular FormulaC11H13NO4

Molecular Weight223.23

InChIInChI=1S/C11H13NO4/c1-8(10(13)14)12-11(15)16-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,15)(H,13,14)/t8-/m1/s1

InChIKey TYRGLVWXHJRKMT-MRVPVSSYSA-N

SmilesC(O)(=O)[C@@H](C)NC(OCC1=CC=CC=C1)=O

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Mass

MS-NW-2492          
N-benzyloxycarbonyl-D-alanine
C11H13NO4           (Mass of molecular ion:    223)

   Source Temperature: 200 °C
   Sample Temperature: 170 °C
   Direct, 75 eV

      14.0       1.3
      15.0       5.1
      17.0       1.9
      18.0       9.9
      26.0       4.4
      27.0       9.6
      28.0      42.6
      29.0       5.1
      31.0       2.4
      37.0       1.5
      38.0       3.4
      39.0      11.0
      40.0       5.4
      41.0       8.5
      42.0      14.6
      43.0      43.8
      44.0      13.9
      45.0       1.5
      50.0       7.6
      51.0      18.8
      52.0       5.4
      53.0       4.3
      53.5       1.3
      54.0       1.3
      55.0       1.6
      56.0       1.2
      62.0       2.0
      63.0       4.5
      64.0       1.3
      65.0       8.8
      70.0       4.1
      71.0       2.9
      74.0       2.4
      75.0       1.4
      76.0       1.3
      77.0      41.4
      78.0      10.4
      79.0      90.3
      80.0       9.0
      88.0       2.0
      89.0       6.3
      90.0       8.6
      91.0      43.1
      92.0       4.8
     105.0       5.7
     106.0       3.6
     107.0      61.4
     108.0     100.0
     109.0       7.3
     115.0       2.9
     134.0       1.0

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₁ H₁₃ N O₄	0.046 g : 0.5 ml CDCl₃
N-benzyloxycarbonyl-D-alanine

    Assign.     Shift(ppm)

      A            10.9
      B             7.32
      C             6.9
      C             5.48
      D             5.15
      D             5.105
      E             4.145
      E             4.292
      F             1.438
     
     MIXTURE OF ROTATIONAL ISOMERS.

     Hz     ppm     Int.

   4341.96  10.865     34
   2944.58   7.368     43
   2942.94   7.364     53
   2941.29   7.360     53
   2935.43   7.346    314
   2933.96   7.342    346
   2930.48   7.333   1000
   2925.54   7.321    243
   2921.87   7.312    106
   2921.51   7.311    106
   2917.11   7.300     84
   2911.61   7.286     37
   2191.95   5.485     52
   2188.47   5.476     33
   2187.37   5.474     34
   2184.44   5.466     52
   2058.43   5.151     78
   2058.06   5.150     77
   2057.51   5.149     78
   2057.14   5.148     77
   2056.59   5.146     77
   2055.68   5.144     79
   2055.31   5.143     80
   2050.37   5.131     33
   2050.00   5.130     33
   2049.63   5.129     34
   2042.67   5.112    170
   2037.91   5.100    137
   1771.22   4.432     39
   1763.53   4.413     56
   1756.75   4.396     39
   1756.38   4.395     39
    578.44   1.448    820
    571.11   1.430    779