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