Dataset

heteronuclear multiple bond coherence (HMBC)

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

Chemical Info

molecular Image
InChI InChI=1S/C5H2Br2N2O2/c6-4-1-3(9(10)11)2-5(7)8-4/h1-2H
SMILES Brc1cc(cc(n1)Br)[N+](=O)[O-]
InChI Key XIPATZUHJFQGQC-UHFFFAOYSA-N
Exact Mass 281.890 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/XIPATZUHJFQGQC-UHFFFAOYSA-N/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/XIPATZUHJFQGQC-UHFFFAOYSA-N/CHMO0000601
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T01:51:40.280854
MetadataModified 2024-09-23T09:21:01.477817
MetadataPublished 2023-11-07
Field Value
Measurement Technique heteronuclear multiple bond coherence
Measurement Variables
temperature : 300.0 K

PULPROG : hmbcgpndqf

number of scans : 8 scans

title : SG-CCP-3628

date : 20231103

starting time : 18.01 h

instrument : spect

label : CCP-3456

id : 271786

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
ZINC000012649698 ZINC
DTXSID70581316 EPA CompTox Dashboard
CB6205757 ChemicalBook
17253732 eMolecules
24421407 PubChem: Thomson Pharma
175422-04-5 ACToR
SCHEMBL220662 SureChEMBL
MolPort-002-500-069 MolPort
16038748 PubChem
The data in this table is sourced from UniChem at EBI.