Dataset

heteronuclear multiple bond coherence (HMBC)

dataset for heteronuclear multiple bond coherence (HMBC)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C12H9IO/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9H
SMILES Ic1ccccc1Oc1ccccc1
InChI Key AOZLGVLVAJRLPS-UHFFFAOYSA-N
Molecular Formula C12H9IO
Exact Mass 296.104 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/AOZLGVLVAJRLPS-UHFFFAOYSA-N/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/AOZLGVLVAJRLPS-UHFFFAOYSA-N/CHMO0000601
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2025-01-29T10:16:06.077028
MetadataModified 2025-01-29T16:09:13.476517
MetadataPublished 2024-10-16
Related Molecule
Field Value
Measurement Technique heteronuclear multiple bond coherence
Measurement Variables
temperature : 300.0 K

PULPROG : hmbcgpndqf

number of scans : 8 scans

title : SG-V4307 (2-9)

date : 20240827

starting time : 19.38 h

instrument : spect

label : SG-3816

id : 322411

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
12889355 PubChem
SCHEMBL1869607 SureChEMBL
DTXSID10512386 EPA CompTox Dashboard
CB7836138 ChemicalBook
J892.635B Nikkaji
ZINC000021999358 ZINC
The data in this table is sourced from UniChem at EBI.