Dataset

1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C8H6O2/c9-5-7-2-1-3-8(4-7)6-10/h1-6H
SMILES O=Cc1cccc(c1)C=O
InChI Key IZALUMVGBVKPJD-UHFFFAOYSA-N
Exact Mass 134.132 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/IZALUMVGBVKPJD-UHFFFAOYSA-N/CHMO0001148
License URL
Source https://www.chemotion-repository.net/inchikey/IZALUMVGBVKPJD-UHFFFAOYSA-N/CHMO0001148
Version
Author Grace Hunt
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:25:12.095708
MetadataModified 2024-09-23T09:26:03.374368
MetadataPublished 2024-08-07
Field Value
Measurement Technique 1H–13C heteronuclear multiple bond coherence
Measurement Variables
temperature : 298.0 K

PULPROG : hmbcetgpl3nd

number of scans : 4 scans

title : GH_626-19-7_CDCl3_full

date : 20240620

starting time : 19.48 h

instrument : AVIII300

label : GEH-20

id : 118072

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
SCHEMBL180566 SureChEMBL
ZINC000000005774 ZINC
20096890 NMRShiftDB
MCULE-3097604055 Mcule
J53.655E Nikkaji
IHEMIR CCDC
CHEMBL2289228 ChEMBL
626-19-7 ACToR
14747703 PubChem: Thomson Pharma
LU162B2N9X FDA SRS
478416 eMolecules
30025-33-3 ACToR
34777 PubChem
CB4192705 ChemicalBook
106346 Brenda
151176 Brenda
The data in this table is sourced from UniChem at EBI.