Dataset

heteronuclear multiple bond coherence (HMBC)

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

Chemical Info

molecular Image
InChI InChI=1S/C8H7FO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)
SMILES OC(c1ccc(cc1)F)C(=O)O
InChI Key RWCMOQXHIDWDDJ-UHFFFAOYSA-N
Exact Mass 170.138 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/RWCMOQXHIDWDDJ-UHFFFAOYSA-N/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/RWCMOQXHIDWDDJ-UHFFFAOYSA-N/CHMO0000601
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:32:26.015484
MetadataModified 2024-09-23T09:26:35.147453
MetadataPublished 2024-08-19
Field Value
Measurement Technique heteronuclear multiple bond coherence
Measurement Variables
temperature : 300.0 K

PULPROG : hmbcgpndqf

number of scans : 8 scans

title : SG-CCP-3765

date : 20240817

starting time : 1.53 h

instrument : spect

label : CCP-3584

id : 321770

Solvent : DMSO

Data-Source Molecule ID Data-Source
CHEMBL2003248 ChEMBL
884304 eMolecules
SCHEMBL196919 SureChEMBL
61080 Brenda
CB2285960 ChemicalBook
J213.632E Nikkaji
MCULE-8562671113 Mcule
98068 PubChem
The data in this table is sourced from UniChem at EBI.