Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Information

molecular Image
InChI InChI=1S/C9H20N2O2/c1-9(2,3)13-8(12)11-7-5-4-6-10/h4-7,10H2,1-3H3,(H,11,12)
SMILES NCCCCNC(=O)OC(C)(C)C
InChI Key ZFQWJXFJJZUVPI-UHFFFAOYSA-N
Molecular Formula C9H20N2O2
Exact Mass 188.267 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/ZFQWJXFJJZUVPI-UHFFFAOYSA-N/CHMO0000593.1
License URL
Source https://www.chemotion-repository.net/inchikey/ZFQWJXFJJZUVPI-UHFFFAOYSA-N/CHMO0000593.1
Version
Author Michael Mertens
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-12-03
Related Molecule
  • tert-butyl N-(4-aminobutyl)carbamate
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    Title : 14MTP5-BT

    Date : 20220406

    Starting time : 17.51 h

    label : MWM-61

    id : 128159

    Solvent used for referencing : chloroform-D1 (CDCl3)

    temperature : 299.2 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : AV400TR

    Data-Source Molecule ID Data-Source
    4351 PubChem
    14772882 PubChem: Thomson Pharma
    PD127402 ProbesDrugs
    483400 eMolecules
    SCHEMBL181700 SureChEMBL
    J793.451C Nikkaji
    ZINC000002557989 ZINC
    HY-40178 MedChemExpress
    CHEMBL3356838 ChEMBL
    CB0166423 ChemicalBook
    The data in this table is sourced from UniChem at EBI.