Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

molecular Image
InChI InChI=1S/C35H31N2O4.ClH/c1-20-15-24(34(38)40-5)16-21(2)30(20)36-19-37(31-22(3)17-25(18-23(31)4)35(39)41-6)33-29-14-10-8-12-27(29)26-11-7-9-13-28(26)32(33)36;/h7-19H,1-6H3;1H/q+1;/p-1
SMILES COC(=O)c1cc(C)c(c(c1)C)n1c[n+](c2c1c1ccccc1c1c2cccc1)c1c(C)cc(cc1C)C(=O)OC.[Cl-]
InChI Key VFAKAUXMZMPQDS-UHFFFAOYSA-M
Molecular Formula C35H31ClN2O4
Exact Mass 579.085 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/VFAKAUXMZMPQDS-UHFFFAOYSA-M/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/VFAKAUXMZMPQDS-UHFFFAOYSA-M/CHMO0000595
Version
Author Simon Oßwald
Maintainer Chemotion Repository
Language english
MetadataPublished 2022-03-03
Related Molecule
  • methyl 4-[3-(4-methoxycarbonyl-2,6-dimethylphenyl)phenanthro[9,10-d]imidazol-3-ium-1-yl]-3,5-dimethylbenzoate;chloride
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    162640618 pubchem
    The data in this table is sourced from UniChem at EBI.