Dataset

1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C4H7BrO2/c1-7-4(6)2-3-5/h2-3H2,1H3
SMILES COC(=O)CCBr
InChI Key KQEVIFKPZOGBMZ-UHFFFAOYSA-N
Exact Mass 167.001 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/KQEVIFKPZOGBMZ-UHFFFAOYSA-N/CHMO0001146
License URL
Source https://www.chemotion-repository.net/inchikey/KQEVIFKPZOGBMZ-UHFFFAOYSA-N/CHMO0001146
Version
Author Jana Alpin
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T03:03:52.403934
MetadataModified 2024-09-23T09:22:10.228135
MetadataPublished 2024-02-20
Field Value
Measurement Technique 1H–13C heteronuclear single quantum coherence
Measurement Variables
temperature : 300.3 K

PULPROG : hsqcedetgp

number of scans : 2 scans

title : CCP-3670

date : 20240123

starting time : 18.45 h

instrument : spect

label : JAL-2

id : 111229

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
SCHEMBL28699 SureChEMBL
20072296 NMRShiftDB
CB9362390 ChemicalBook
76934 PubChem
486177 eMolecules
Y803CH1P4W FDA SRS
16947035 PubChem: Thomson Pharma
3395-91-3 ACToR
J205.497C Nikkaji
MCULE-3565567444 Mcule
ZINC000001666985 ZINC
DTXSID6063010 EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.