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/C9H11NO/c1-7-5-3-4-6-9(7)10-8(2)11/h3-6H,1-2H3,(H,10,11)
SMILES CC(=O)Nc1ccccc1C
InChI Key BPEXTIMJLDWDTL-UHFFFAOYSA-N
Molecular Formula C9H11NO
Exact Mass 149.190 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/BPEXTIMJLDWDTL-UHFFFAOYSA-N/1HNMR
License URL
Source https://www.chemotion-repository.net/inchikey/BPEXTIMJLDWDTL-UHFFFAOYSA-N/1HNMR
Version
Author Nicolai Wippert
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T00:38:55.031527
MetadataModified 2024-09-07T14:27:33.890824
MetadataPublished 2018-06-05
Related Molecule
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL1568309 ChEMBL
DTXSID1024413 EPA CompTox Dashboard
REZRIY CCDC
J5.330I Nikkaji
ZINC000000142826 ZINC
CB5746022 ChemicalBook
20055517 NMRShiftDB
MCULE-6798591484 Mcule
145732 Brenda
69696 Brenda
189137 ChEBI
717803 eMolecules
8443 PubChem
16275619 PubChem: Thomson Pharma
120-66-1 ACToR
SCHEMBL96123 SureChEMBL
425I3L2A81 FDA SRS
The data in this table is sourced from UniChem at EBI.