Mrv0541 01081412322D          

 28 29  0  0  0  0            999 V2000
   -0.4350   -8.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9688   -8.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669   -7.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350   -9.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9688   -9.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669   -9.5830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075   -6.6722    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2669   -7.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9688   -6.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369   -7.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6707   -7.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997   -5.9703    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5997   -7.3947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369   -7.0851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8801   -8.3444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6707   -7.0851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726   -8.3444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1575   -9.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6707   -9.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350   -6.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9688   -5.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350   -5.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669   -5.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5934   -7.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3107   -8.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3162   -9.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0224   -7.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0921   -7.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
 10  1  1  0  0  0  0
  3  2  1  0  0  0  0
 11  2  1  0  0  0  0
  5  2  2  0  0  0  0
  3  8  1  0  0  0  0
  6  4  1  0  0  0  0
 18  4  1  0  0  0  0
  6  5  1  0  0  0  0
 19  5  1  0  0  0  0
  9  7  1  0  0  0  0
 12  7  1  0  0  0  0
 13  7  2  0  0  0  0
  9  8  1  0  0  0  0
 20  8  2  0  0  0  0
 21  9  2  0  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  2  0  0  0  0
 17 11  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  2  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  CHG  2   7   1  12  -1
M  END
> <ID>
CHEBI:76917

> <NAME>
methyl 2-methylpropyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

> <DEFINITION>
A dihydropyridine that is 1,4-dihydropyridine which is substituted by methyl groups at positions 2 and 6, a methoxycarbonyl group at position 3, an o-nitrophenyl group at position 4, and an isobutoxycarbonyl group at position 5. The racemate, a calcium channel blocker, is used in the treatment of hypertension and angina pectoris.

> <STAR>
3

> <IUPAC_NAME>
methyl 2-methylpropyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

> <FORMULA>
C20H24N2O6

> <MASS>
388.41440

> <MONOISOTOPIC_MASS>
388.16344

> <CHARGE>
0

> <SMILES>
COC(=O)C1=C(C)NC(C)=C(C1c1ccccc1[N+]([O-])=O)C(=O)OCC(C)C

> <INCHI>
InChI=1S/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,18,21H,10H2,1-5H3

> <INCHIKEY>
VKQFCGNPDRICFG-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
63675-72-9

> <KEGG_COMPOUND_ACCESSION>
C07699

> <KEGG_DRUG_ACCESSION>
D00618

> <LINCS_ACCESSION>
LSM-5172

$$$$