BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

Miconazole

Graphical representations:

Miconazole image

Molecular Formula: C18 H14 N2 O Cl4

Natural Isotopic Abundance Mass: 416.12856

Mono-Isotopic Molecular Masses:

  • C12N14: 413.9860239219
  • C13N14: 432.0464110023
  • C12N15: 415.9800937083
  • C13N15: 434.0404807887

InCHi String: InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2

canonical and isomeric SMILES: C1=CC(=C(C=C1Cl)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole

PUBCHEM iupac TRADITIONAL NAME
1-[2-(2,4-dichlorobenzyl)oxy-2-(2,4-dichlorophenyl)ethyl]imidazole

PubChem Substance (SID):   144080925   24896848   56310764
PubChem Compound (CID):   4189
KEGG: Compound ID   C00937
CAS Registry IDs:   75319-47-0   22916-47-8
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 22832-87-7   MMCD cq_04838   EC Number 245-256-6   MDL number MFCD00058161   Sigma-Aldrich M3512_SIGMA   EPA DSSTox 43137   BioCyc CPD-4501   ChemIDplus 022916478   DrugBank DB01110   EINECS 245-324-5   CCRIS 7924   Beilstein Handbook Reference 5-23-04-00320

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.