BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Cis-fenpropimorph

Graphical representations:

cis-fenpropimorph image

View large 3D structure

Molecular Formula: C20 H33 N O

Natural Isotopic Abundance Mass: 303.48212

Mono-Isotopic Molecular Masses:

  • C12N14: 303.2562146866
  • C13N14: 323.3233114426
  • C12N15: 304.2532495798
  • C13N15: 324.3203463358

InChI String: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15-,16-,17+/m0/s1

canonical and isomeric SMILES: CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C

PUBCHEM iupac NAME: PUBCHEM iupac CAS NAME
4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine

PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
4-[3-(4-tert-butylphenyl)-2-methyl-propyl]-2,6-dimethyl-morpholine

PubChem Substance (SID):   814159   10403096   24862828
PubChem Compound (CID):   91695
KEGG: Compound ID   n/a
CAS Registry IDs:   67306-03-0
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 36772_RIEDEL   NIAID 187783   NIST 2369814997   MMCD cq_10916   MDL MFCD00144306

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773