Dataset

heteronuclear multiple bond coherence (HMBC)

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

Chemical Info

molecular Image
InChI InChI=1S/C8H9NO/c1-6-3-4-9-8(5-6)7(2)10/h3-5H,1-2H3
SMILES Cc1ccnc(c1)C(=O)C
InChI Key HRVQMQWVGKYDCF-UHFFFAOYSA-N
Exact Mass 135.163 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/HRVQMQWVGKYDCF-UHFFFAOYSA-N/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/HRVQMQWVGKYDCF-UHFFFAOYSA-N/CHMO0000601
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T02:13:13.989218
MetadataModified 2024-09-23T09:20:38.246729
MetadataPublished 2023-12-20
Field Value
Measurement Technique heteronuclear multiple bond coherence
Measurement Variables
temperature : 300.0 K

PULPROG : hmbcgpndqf

number of scans : 8 scans

title : SG-CCP-3683

date : 20231211

starting time : 20.58 h

instrument : spect

label : CCP-3513

id : 287596

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
20142264 NMRShiftDB
564760 PubChem
ZINC000002387302 ZINC
DTXSID20340450 EPA CompTox Dashboard
MolPort-003-935-347 MolPort
J2.362.507E Nikkaji
HMDB0037071 Human Metabolome Database
CB7680395 ChemicalBook
515450 eMolecules
14793793 PubChem: Thomson Pharma
SCHEMBL397492 SureChEMBL
179150 ChEBI
The data in this table is sourced from UniChem at EBI.