5068-28-0

Boc-S-苄基-L-半光氨酸(5068-28-0)红外图谱(IR1)

分子式:C15H21NO4S

分子量: 311.4

InChI:InChI=1S/C15H21NO4S/c1-15(2,3)20-14(19)16-12(13(17)18)10-21-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/t12-/m0/s1

InChIKey: IFVORPLRHYROAA-LBPRGKRZSA-N

Smiles:C(O)(=O)[C@H](CSCC1=CC=CC=C1)NC(OC(C)(C)C)=O

Mass

MS-IW-6986          
S-benzyl-N-(tert-butoxycarbonyl)-L-cysteine
C15H21NO4S          (Mass of molecular ion:    311)

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

      17.0       1.6
      18.0       8.6
      27.0       2.9
      28.0       5.2
      29.0       2.9
      30.0       1.1
      31.0       3.8
      38.0       1.0
      39.0       8.4
      40.0       2.3
      41.0      22.3
      42.0       3.1
      43.0       4.4
      44.0      20.5
      45.0       4.4
      50.0       1.5
      51.0       2.6
      53.0       1.3
      55.0       4.9
      56.0      11.3
      57.0       5.1
      59.0      12.7
      63.0       1.6
      65.0       8.8
      74.0       3.6
      77.0       2.1
      89.0       3.3
      90.0       1.0
      91.0     100.0
      92.0       9.3
     121.0       2.5
     122.0       3.5
     123.0       4.0
     124.0       7.8
     137.0      21.6
     138.0       6.4
     139.0       1.5
     161.0       1.0
     165.0       2.0
     166.0       1.0
     176.0       1.0
     194.0       2.8
     211.0       1.4
     237.0      10.1
     238.0       1.7
     255.0       5.9

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₅ H₂₁ N O₄ S	0.041 g : 0.5 ml CDCl₃
S-benzyl-N-(tert-butoxycarbonyl)-L-cysteine

    Assign.     Shift(ppm)

      A            10.5
      B             7.30
      C             7.24
      D             5.326
      E             4.54
      F             3.734
      G             2.90
      J             1.453

     Hz     ppm     Int.

   2920.07   7.307    524
   2915.50   7.296    841
   2911.53   7.286     46
   2908.33   7.278     20
   2906.80   7.274     22
   2904.36   7.268     27
   2896.27   7.248     71
   2891.69   7.236     78
   2886.96   7.224     40
   2131.65   5.334     29
   2131.35   5.334     29
   2123.87   5.315     30
   1820.22   4.555     26
   1817.78   4.549     24
   1814.27   4.540     26
   1813.81   4.539     26
   1492.31   3.735    215
   1157.38   2.896     33
   1149.90   2.878     31
    580.75   1.454   1000

in CDCl3