Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)\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/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/JNZYADHPGVZMQK-UHFFFAOYSA-N/CHMO0000593
Version
Author Jana Alpin
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T03:57:38.799588
MetadataModified 2024-09-23T09:25:20.498651
MetadataPublished 2024-07-01
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
temperature : 300.0 K

PULPROG : zg30

number of scans : 16 scans

title : CCP-3703

date : 20240607

starting time : 18.32 h

instrument : spect

label : JAL-46

id : 118090

Solvent : chloroform-D1 (CDCl3)

temperature : 300.0 K

PULPROG : zg30

number of scans : 16 scans

title : CCP-3703 DMSO

date : 20240607

starting time : 18.18 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
ZINC000000153937 ZINC
CHEMBL4069065 ChEMBL
CB2305248 ChemicalBook
125604 ChEBI
50266949 BindingDB
J765.580K Nikkaji
LSM-37150 LINCS
The data in this table is sourced from UniChem at EBI.