Dataset

heteronuclear single quantum coherence (HSQC)

dataset for heteronuclear single quantum coherence (HSQC)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C8H7BrO3/c1-4(10)7-6(11)3-2-5(9)8(7)12/h2-3,11-12H,1H3
SMILES CC(=O)c1c(O)ccc(c1O)Br
InChI Key MZSDKOBKEFEBJF-UHFFFAOYSA-N
Exact Mass 231.043 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/MZSDKOBKEFEBJF-UHFFFAOYSA-N/CHMO0000604
License URL
Source https://www.chemotion-repository.net/inchikey/MZSDKOBKEFEBJF-UHFFFAOYSA-N/CHMO0000604
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:35:26.467009
MetadataModified 2024-09-23T09:26:54.374343
MetadataPublished 2024-08-30
Field Value
Measurement Technique heteronuclear single quantum coherence
Measurement Variables
temperature : 300.0 K

PULPROG : hsqcedetgp

number of scans : 2 scans

title : SG-V4068(3-7)

date : 20231219

starting time : 14.09 h

instrument : spect

label : SG-3473

id : 288946

Solvent : DMSO

Data-Source Molecule ID Data-Source
SCHEMBL9753563 SureChEMBL
5314954 PubChem
The data in this table is sourced from UniChem at EBI.