Dataset

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

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

Chemical Info

molecular Image
InChI InChI=1S/C7H9NO/c8-5-6-2-1-3-7(9)4-6/h1-4,9H,5,8H2
SMILES NCc1cccc(c1)O
InChI Key JNZYADHPGVZMQK-UHFFFAOYSA-N
Exact Mass 123.152 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/JNZYADHPGVZMQK-UHFFFAOYSA-N/CHMO0001146
License URL
Source https://www.chemotion-repository.net/inchikey/JNZYADHPGVZMQK-UHFFFAOYSA-N/CHMO0001146
Version
Author Jana Alpin
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T03:57:44.825777
MetadataModified 2024-09-23T09:25:21.064358
MetadataPublished 2024-07-01
Related Molecule
  • 3-(aminomethyl)phenol
    • Field Value
    Measurement Technique 1H–13C heteronuclear single quantum coherence
    Measurement Variables
    temperature : 300.0 K

    PULPROG : hsqcedetgp

    number of scans : 2 scans

    title : CCP-3703 DMSO

    date : 20240608

    starting time : 12.22 h

    instrument : spect

    label : JAL-46

    id : 118090

    Solvent : DMSO

    Data-Source Molecule ID Data-Source
    735894 PubChem
    931945 eMolecules
    92389431 PubChem: Thomson Pharma
    SCHEMBL138953 SureChEMBL
    70030161 NMRShiftDB
    CHEMBL4069065 ChEMBL
    CB2305248 ChemicalBook
    J765.580K Nikkaji
    LSM-37150 LINCS
    50266949 BindingDB
    ZINC000000153937 ZINC
    125604 ChEBI
    The data in this table is sourced from UniChem at EBI.