Dataset

heteronuclear multiple bond coherence (HMBC)

dataset for heteronuclear multiple bond coherence (HMBC)

Chemical Information

molecular Image
InChI InChI=1S/C21H19ClO2/c1-23-19-12-8-17(9-13-19)21(22,16-6-4-3-5-7-16)18-10-14-20(24-2)15-11-18/h3-15H,1-2H3
SMILES COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)Cl
InChI Key JBWYRBLDOOOJEU-UHFFFAOYSA-N
Exact Mass 338.827 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/JBWYRBLDOOOJEU-UHFFFAOYSA-N/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/JBWYRBLDOOOJEU-UHFFFAOYSA-N/CHMO0000601
Version
Author Fabian Schönle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-08-24
Related Molecule
Field Value
Measurement Technique heteronuclear multiple bond coherence
Measurement Variables
date : 2025-08-13

starting time : 07:05:31 UTC

creator : Fabian Schönle

label : CCP-3740

id : 383757

Solvent : CDCl3

temperature : 298.004558380771 K

PULPROG : hmbcgpndqf

number of scans : 8 scans

instrument : Avance NEO 400

Name : TopSpin

Data-Source Molecule ID Data-Source
96831 PubChem
SCHEMBL26862 SureChEMBL
MCULE-2183483176 Mcule
CB3442487 ChemicalBook
477598 eMolecules
40615-36-9 ACToR
14777879 PubChem: Thomson Pharma
DTXSID50193618 EPA CompTox Dashboard
J208.384A Nikkaji
ZINC000003860826 ZINC
The data in this table is sourced from UniChem at EBI.