Dataset

heteronuclear multiple bond coherence (HMBC)

dataset for heteronuclear multiple bond coherence (HMBC)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C10H11NO2/c12-10(13)7-11-5-8-3-1-2-4-9(8)6-11/h1-4H,5-7H2,(H,12,13)
SMILES OC(=O)CN1Cc2c(C1)cccc2
InChI Key HZUNEPIRTFDGOT-UHFFFAOYSA-N
Molecular Formula C10H11NO2
Exact Mass 177.200 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/HZUNEPIRTFDGOT-UHFFFAOYSA-N/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/HZUNEPIRTFDGOT-UHFFFAOYSA-N/CHMO0000601
Version
Author Elena Foitzik
Maintainer Chemotion Repository
Language english
MetadataCreated 2025-01-29T10:06:35.137163
MetadataModified 2025-01-29T16:00:19.006476
MetadataPublished 2024-10-11
Related Molecule
Field Value
Measurement Technique heteronuclear multiple bond coherence
Measurement Variables
temperature : 300.0 K

PULPROG : hmbcgpndqf

number of scans : 8 scans

title : X25293-DMSO

date : 20241007

starting time : 16.52 h

instrument : spect

label : EF-1159

id : 327521

Solvent : DMSO

Data-Source Molecule ID Data-Source
J1.557.095D Nikkaji
DTXSID00359267 EPA CompTox Dashboard
6957224 PubChem
1423998 eMolecules
ZINC000000559705 ZINC
CHEMBL2299137 ChEMBL
954465 PubChem
SCHEMBL13088961 SureChEMBL
MCULE-1613794324 Mcule
The data in this table is sourced from UniChem at EBI.