4-CHLOROBENZOYL-L-TRYPTOPHAN CALCIUM SALT(56116-62-2) IR1

Product Name4-CHLOROBENZOYL-L-TRYPTOPHAN CALCIUM SALT

Molecular FormulaC36H28CaCl2N4O6

Molecular Weight723.61

InChIInChI=1/2C18H15ClN2O3.Ca/c2*19-13-7-5-11(6-8-13)17(22)21-16(18(23)24)9-12-10-20-15-4-2-1-3-14(12)15;/h2*1-8,10,16,20H,9H2,(H,21,22)(H,23,24);/q;;+2/p-2/t2*16-;/s3

InChIKey BTTZKEFKFLGNEC-QQOGEPGGNA-L

SmilesC12C=CC=CC=1NC=C2C[C@H](C(=O)O[Ca]OC(=O)[C@@H](NC(=O)C1C=CC(Cl)=CC=1)CC1=CNC2C=CC=CC1=2)NC(=O)C1C=CC(Cl)=CC=1 |&1:10,18,r|

Request For Quotation

¹HNMR

IR1

IR2

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₃₆ H₂₈ Ca Cl₂ N₄ O₆	0.047 g : 0.5 ml DMSO-d₆
N(alpha)-(p-chlorobenzoyl)-L-tryptophan calcium salt

    Assign.     Shift(ppm)

      A            10.73
      B             8.41
      C             7.844
      D             7.523
      E             7.423
      F             7.271
      G             7.195
      J             6.982
      K             6.835
      L             4.732
      M     *1      3.48
      N     *1      3.26
     
     ASSIGNED BY H-H COSY.

     Hz     ppm     Int.

   4287.41  10.728    372
   3363.34   8.416    201
   3362.88   8.415    200
   3357.09   8.401    174
   3355.87   8.398    201
   3355.41   8.396    202
   3139.34   7.856    867
   3130.65   7.834   1000
   3010.56   7.533    401
   3002.32   7.513    433
   2970.43   7.433    980
   2965.70   7.421    180
   2961.88   7.412    952
   2910.16   7.282    500
   2902.07   7.262    574
   2876.43   7.198    558
   2874.30   7.193    581
   2798.00   7.002    235
   2797.39   7.000    250
   2790.22   6.982    415
   2783.05   6.964    248
   2782.29   6.962    273
   2738.34   6.852    272
   2731.17   6.834    424
   2723.39   6.815    217
   1891.48   4.733    203
   1888.58   4.726    181
   1887.97   4.725    186
   1887.36   4.723    192
   1401.06   3.506    187
   1400.60   3.505    191
   1389.47   3.477    272
   1388.70   3.475    278
   1388.24   3.474    277
   1387.79   3.473    275
   1387.18   3.471    272
   1386.26   3.469    275
   1385.50   3.467    274
   1385.04   3.466    270
   1384.28   3.464    268
   1383.67   3.463    259
   1378.94   3.451    173
   1307.07   3.271    168

KBr disc