Dataset

heteronuclear single quantum coherence (HSQC)

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

Chemical Info

molecular Image
InChI InChI=1S/C10H11BrO3/c1-13-9-4-3-7(8(12)6-11)5-10(9)14-2/h3-5H,6H2,1-2H3
SMILES BrCC(=O)c1ccc(c(c1)OC)OC
InChI Key NUAIPKMBWNVQIM-UHFFFAOYSA-N
Exact Mass 259.097 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/NUAIPKMBWNVQIM-UHFFFAOYSA-N/CHMO0000604
License URL
Source https://www.chemotion-repository.net/inchikey/NUAIPKMBWNVQIM-UHFFFAOYSA-N/CHMO0000604
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:30:13.275836
MetadataModified 2024-09-23T09:26:19.336119
MetadataPublished 2024-08-15
Field Value
Measurement Technique heteronuclear single quantum coherence
Measurement Variables
temperature : 300.1 K

PULPROG : hsqcedetgp

number of scans : 2 scans

title : SG-V4096(10-18)

date : 20240131

starting time : 19.46 h

instrument : spect

label : SG-3504

id : 292492

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
838311 eMolecules
1835-02-5 ACToR
16193590 PubChem: Thomson Pharma
MCULE-2171995209 Mcule
CB8366861 ChemicalBook
DTXSID50296951 EPA CompTox Dashboard
ZINC000001703889 ZINC
270423 PubChem
MolPort-000-151-949 MolPort
SCHEMBL426444 SureChEMBL
J503.058G Nikkaji
The data in this table is sourced from UniChem at EBI.