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/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H
SMILES O=Cc1ccc(cc1)Cl
InChI Key AVPYQKSLYISFPO-UHFFFAOYSA-N
Exact Mass 140.567 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/AVPYQKSLYISFPO-UHFFFAOYSA-N/CHMO0001146
License URL
Source https://www.chemotion-repository.net/inchikey/AVPYQKSLYISFPO-UHFFFAOYSA-N/CHMO0001146
Version
Author Sylvia Vanderheiden-Schroen
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T02:13:50.510439
MetadataModified 2024-09-23T09:21:43.281294
MetadataPublished 2024-01-12
Field Value
Measurement Technique 1H–13C heteronuclear single quantum coherence
Measurement Variables
temperature : 300.1 K

PULPROG : hsqcedetgp

number of scans : 2 scans

title : SVS-CCP-2425

date : 20231212

starting time : 7.59 h

instrument : spect

label : CCP-2301

id : 139539

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
20096853 NMRShiftDB
MCULE-4973481070 Mcule
7726 PubChem
14769402 PubChem: Thomson Pharma
104-88-1 ACToR
SCHEMBL1919 SureChEMBL
137031 Brenda
124480 Brenda
2129 Brenda
55801 Brenda
9346 Brenda
CB2316334 ChemicalBook
58060 Brenda
478769 eMolecules
CHEMBL1474 ChEMBL
C06648 KEGG Ligand
DTXSID2021860 EPA CompTox Dashboard
ZINC000000896325 ZINC
J96.206F Nikkaji
YICFAR CCDC
HMDB0246392 Human Metabolome Database
E67727UP9Z FDA SRS
The data in this table is sourced from UniChem at EBI.