4-CHLOROBENZOYL-L-TRYPTOPHAN CALCIUM SALT(56116-62-2) IR1
Product Name4-CHLOROBENZOYL-L-TRYPTOPHAN CALCIUM SALT
CAS56116-62-2
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|
400 MHz in DMSO-d6
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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
nujol mull
