Dataset

heteronuclear multiple bond coherence (HMBC)

dataset for heteronuclear multiple bond coherence (HMBC)

Chemical Information

molecular Image
InChI InChI=1S/C49H36BrN5/c1-48(2)36-13-5-9-17-41(36)54(42-18-10-6-14-37(42)48)30-21-23-32-34(26-30)35-27-31(22-24-33(35)46-45(32)52-40-25-29(50)28-51-47(40)53-46)55-43-19-11-7-15-38(43)49(3,4)39-16-8-12-20-44(39)55/h5-28H,1-4H3
SMILES Brc1cnc2c(c1)nc1c(n2)c2ccc(cc2c2c1ccc(c2)N1c2ccccc2C(c2c1cccc2)(C)C)N1c2ccccc2C(c2c1cccc2)(C)C
InChI Key BVKRGULQAWQNAW-UHFFFAOYSA-N
Molecular Formula C49H36BrN5
Exact Mass 774.748 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/BVKRGULQAWQNAW-UHFFFAOYSA-N/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/BVKRGULQAWQNAW-UHFFFAOYSA-N/CHMO0000601
Version
Author Jason Hofmann
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-11-25
Related Molecule
  • 19-bromo-5,10-bis(9,9-dimethylacridin-10-yl)-15,17,22-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    title : Sep05-2024

    date : 20240906

    starting time : 1.03 h

    label : JSH-188

    id : 318705

    Solvent : chloroform-D1 (CDCl3)

    temperature : 298.0 K

    PULPROG : hmbcgplpndqf

    number of scans : 4 scans

    instrument : Avance NEO

    Data-Source Molecule ID Data-Source
    172431644 pubchem
    The data in this table is sourced from UniChem at EBI.