Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

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/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/QFNFDHNZVTWZED-UHFFFAOYSA-N/CHMO0000595
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 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Date : 2025-07-17

    Start time : 01:17:05 UTC

    Creator : Simone Gräßle

    Label : CCP-3723

    ID : 376696

    Solvent : DMSO

    Temperature : 297.997821344166 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : Avance NEO 400

    Name : TopSpin

    Date : 2025-07-16

    Start time : 22:45:10 UTC

    Creator : Simone Gräßle

    Label : CCP-3723

    ID : 376696

    Solvent : CDCl3

    Temperature : 298.001174891276 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    CHEMBL4976349 chembl
    13221 surechembl
    14135 surechembl
    8121 surechembl
    4428040 pubchem
    6107782 pubchem
    6383521 pubchem
    PD200173 probes_and_drugs
    Molport-003-927-106 molport
    Molport-006-389-669 molport
    Molport-028-751-445 molport
    The data in this table is sourced from UniChem at EBI.