Back ChemicalBook Home>CAS DataBase List>79261-58-8More Spectrum> (3S)-2-CARBOBENZOXY-1,2,3,4-TETRAHYDROISOQUINOLINE-3-CARBOXYLIC ACID(79261-58-8) 13C NMR
(3S)-2-CARBOBENZOXY-1,2,3,4-TETRAHYDROISOQUINOLINE-3-CARBOXYLIC ACID(79261-58-8) 13C NMR
Molecular FormulaC18H17NO4
Molecular Weight311.33
InChIInChI=1S/C18H17NO4/c20-17(21)16-10-14-8-4-5-9-15(14)11-19(16)18(22)23-12-13-6-2-1-3-7-13/h1-9,16H,10-12H2,(H,20,21)/t16-/m0/s1
InChIKey YWVQGUBCAUFBCP-INIZCTEOSA-N
SmilesC1C2=C(C=CC=C2)C[C@@H](C(O)=O)N1C(OCC1=CC=CC=C1)=O
400 MHz in DMSO-d6
-
1H NMR 399.65 MHz C18H17NO4 0.039 g : 0.5 ml DMSO-d6 (S)-3,4-dihydro-2,3(1H)-isoquinolinedicarboxylic acid 2-benzyl ester 
Assign. Shift(ppm)
A *1 7.43 B *1 7.36 C 7.32 D 7.19 E 5.19 F *2 5.143 G *2 4.940 J 4.880 K *3 4.665 L *3 4.532 M *4 3.175 N *4 3.139 assigned by C-H COSY
Hz ppm Int.2978.28 7.450 22 2973.27 7.438 165 2966.31 7.420 386 2960.94 7.407 238 2953.86 7.389 364 2946.05 7.370 280 2943.49 7.363 618 2939.09 7.352 1000 2930.55 7.331 194 2927.86 7.324 139 2924.08 7.315 162 2919.44 7.303 95 2915.53 7.293 46 2885.38 7.218 192 2877.57 7.198 490 2875.00 7.192 601 2872.20 7.185 940 2076.42 5.194 717 2060.31 5.154 290 2051.27 5.131 285 2038.34 5.099 80 1979.38 4.952 108 1976.20 4.944 125 1973.64 4.937 145 1970.22 4.929 106 1955.21 4.891 93 1951.05 4.881 146 1945.56 4.867 90 1891.12 4.731 119 1874.88 4.690 198 1856.82 4.645 102 1840.58 4.604 182 1831.18 4.581 198 1814.70 4.540 122 1802.50 4.509 186 1786.26 4.469 102 1285.04 3.215 33 1281.62 3.206 50 1268.68 3.174 190 1265.51 3.166 292 1261.85 3.157 327 1257.21 3.145 289 1246.22 3.118 41 1241.22 3.105 32
in DMSO-d6
