Nicardipine hydrochloride(54527-84-3) IR2
Product NameNicardipine hydrochloride
CAS54527-84-3
Molecular FormulaC26H30ClN3O6
Molecular Weight515.99
InChIInChI=1S/C26H29N3O6.ClH/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19;/h5-12,15,24,27H,13-14,16H2,1-4H3;1H
InChIKey AIKVCUNQWYTVTO-UHFFFAOYSA-N
SmilesC1(C(C(=O)OC)=C(NC(C)=C1C(=O)OCCN(C)CC1C=CC=CC=1)C)C1C=CC=C([N+]([O-])=O)C=1.Cl
-
MassMS-IW-9317 2-(benzylmethylamino)ethyl methyl 2,6-dimethyl-4-(m-nitrophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate monohydrochloride C26H29N3O6 HCl (Mass of molecular ion: 479)
Source Temperature: 170 °C Sample Temperature: 160 °C Direct, 75 eV
18.0 2.1 28.0 2.9 42.0 4.9 44.0 1.9 56.0 2.6 65.0 3.3 67.0 2.8 77.0 1.2 91.0 100.0 92.0 8.1 104.0 1.2 105.0 2.0 106.0 1.4 118.0 1.1 120.0 5.8 121.0 1.0 132.0 3.5 133.0 1.0 134.0 98.3 135.0 10.4 140.0 1.5 145.0 1.2 146.0 25.4 147.0 78.9 148.0 26.1 149.0 2.9 150.0 1.7 165.0 5.0 166.0 1.6 178.0 1.4 210.0 4.8 315.0 2.1
400 MHz in DMSO-d6
-
1H NMR 399.65 MHz C26 H29 N3 O6 0.037 g : 0.5 ml DMSO-d6 2-(benzylmethylamino)ethyl methyl 2,6-dimethyl-4-(m-nitrophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate monohydrochloride 
Assign. Shift(ppm)
A 11.3 B 9.45 C 7.97 D 7.62 E 7.59 F 7.52 G 7.45 J 5.016 K 4.45 L *1 4.33 M *1 4.22 N 3.572 Q 3.35 R 2.58 S *2 2.363 T *2 2.308
Hz ppm Int.3776.55 9.450 212 3183.90 7.967 202 3055.57 7.646 38 3055.11 7.645 38 3046.72 7.624 85 3036.35 7.598 147 3033.60 7.591 140 3015.44 7.546 34 3006.74 7.524 59 3005.37 7.521 58 2997.13 7.500 54 2987.98 7.477 40 2978.06 7.452 264 2004.70 5.017 345 1778.11 4.450 111 1730.96 4.332 40 1680.30 4.205 38 1428.53 3.575 462 1426.85 3.571 453 1346.13 3.369 48 1325.68 3.318 44 1032.10 2.583 189 944.67 2.364 587 922.55 2.309 1000
in DMSO-d6
KBr disc
nujol mull
