Dataset

heteronuclear single quantum coherence (HSQC)

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

Chemical Info

molecular Image
InChI InChI=1S/C8H7BrO3/c9-4-7(12)8-5(10)2-1-3-6(8)11/h1-3,10-11H,4H2
SMILES BrCC(=O)c1c(O)cccc1O
InChI Key NDRBKOJQTCWMGZ-UHFFFAOYSA-N
Exact Mass 231.043 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/NDRBKOJQTCWMGZ-UHFFFAOYSA-N/CHMO0000604
License URL
Source https://www.chemotion-repository.net/inchikey/NDRBKOJQTCWMGZ-UHFFFAOYSA-N/CHMO0000604
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:36:26.600345
MetadataModified 2024-09-23T09:26:58.827511
MetadataPublished 2024-08-30
Field Value
Measurement Technique heteronuclear single quantum coherence
Measurement Variables
temperature : 300.1 K

PULPROG : hsqcedetgp

number of scans : 2 scans

title : SG-V4164 (3-13)

date : 20240318

starting time : 8.45 h

instrument : spect

label : SG-3592

id : 299189

Solvent : MeOD

Data-Source Molecule ID Data-Source
ZINC000002511019 ZINC
53416597 PubChem
The data in this table is sourced from UniChem at EBI.