Dataset

heteronuclear multiple bond coherence (HMBC)

dataset for heteronuclear multiple bond coherence (HMBC)

Chemical Information

molecular Image
InChI InChI=1S/C14H22N4O4/c1-13(2,3)21-11(19)16-10(18-9-7-8-15-18)17-12(20)22-14(4,5)6/h7-9H,1-6H3,(H,16,17,19,20)
SMILES O=C(OC(C)(C)C)N/C(=N\C(=O)OC(C)(C)C)/n1cccn1
InChI Key QFNFDHNZVTWZED-UHFFFAOYSA-N
Exact Mass 310.349 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/QFNFDHNZVTWZED-UHFFFAOYSA-N/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/QFNFDHNZVTWZED-UHFFFAOYSA-N/CHMO0000601
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-08-11
Related Molecule
  • tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    date : 2025-07-17

    starting time : 00:11:25 UTC

    creator : Simone Gräßle

    label : CCP-3723

    id : 376696

    Solvent : CDCl3

    temperature : 297.991263961871 K

    PULPROG : hmbcgpndqf

    number of scans : 8 scans

    instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    25691271 eMolecules
    26752530 eMolecules
    CHEMBL4976349 ChEMBL
    152120-54-2 ACToR
    15915498 PubChem: Thomson Pharma
    16183358 PubChem: Thomson Pharma
    SCHEMBL8121 SureChEMBL
    4428040 PubChem
    CB3679544 ChemicalBook
    DTXSID90423002 EPA CompTox Dashboard
    ZINC000002572520 ZINC
    J585.475J Nikkaji
    MCULE-3183203306 Mcule
    6107782 PubChem
    6383521 PubChem
    The data in this table is sourced from UniChem at EBI.