Dataset

1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

Chemical Information

molecular Image
InChI InChI=1S/C74H44N4O2/c79-73-60-41-45(75-64-31-13-7-25-54(64)48-19-1-2-20-49(48)55-26-8-14-32-65(55)75)37-39-70(60)78-71-40-38-46(76-66-33-15-9-27-56(66)50-21-3-4-22-51(50)57-28-10-16-34-67(57)76)42-61(71)74(80)63-44-47(43-62(73)72(63)78)77-68-35-17-11-29-58(68)52-23-5-6-24-53(52)59-30-12-18-36-69(59)77/h1-44H
SMILES O=c1c2cc(ccc2n2c3c1cc(cc3c(=O)c1c2ccc(c1)N1c2ccccc2-c2c(-c3c1cccc3)cccc2)N1c2ccccc2-c2c(-c3c1cccc3)cccc2)N1c2ccccc2-c2c(-c3c1cccc3)cccc2
InChI Key CANKPKUOEXKNBY-UHFFFAOYSA-N
Exact Mass 1021.167 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/CANKPKUOEXKNBY-UHFFFAOYSA-N/CHMO0001146
License URL
Source https://www.chemotion-repository.net/inchikey/CANKPKUOEXKNBY-UHFFFAOYSA-N/CHMO0001146
Version
Author Janine Haug
Maintainer Chemotion Repository
Language english
MetadataPublished 2026-01-16
Related Molecule
  • nfdi4chem-mol9556 (Unknown Molecule)
    • Field Value
    Measurement Technique 1H–13C heteronuclear single quantum coherence
    Measurement Variables
    title : 2504251125-1-9-jjh21

    date : 20250425

    starting time : 21.39 h

    label : JAH-743

    id : 321071

    Solvent : CD2Cl2

    temperature : 298.6 K

    PULPROG : hsqcedetgpsp.3

    number of scans : 2 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    No additional information available for this Dataset.