Dataset

heteronuclear multiple bond coherence (HMBC)

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

Chemical Info

molecular Image
InChI InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3
SMILES O=Cc1ccc(cc1)C(C)C
InChI Key WTWBUQJHJGUZCY-UHFFFAOYSA-N
Exact Mass 148.202 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/WTWBUQJHJGUZCY-UHFFFAOYSA-N/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/WTWBUQJHJGUZCY-UHFFFAOYSA-N/CHMO0000601
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T02:12:16.610304
MetadataModified 2024-09-23T09:20:34.490967
MetadataPublished 2023-12-19
Field Value
Measurement Technique heteronuclear multiple bond coherence
Measurement Variables
temperature : 300.0 K

PULPROG : hmbcgpndqf

number of scans : 8 scans

title : CCP-3686

date : 20231214

starting time : 7.24 h

instrument : spect

label : CCP-3516

id : 287604

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
CHEMBL161577 ChEMBL
C06577 KEGG Ligand
480952 eMolecules
122-03-2 ACToR
15321589 PubChem: Thomson Pharma
O0893NC35F FDA SRS
326 PubChem
221679 Brenda
PD088171 ProbesDrugs
152312 Brenda
CB9161294 ChemicalBook
HMDB0002214 Human Metabolome Database
20008 Brenda
MTBLC28671 Metabolights
147174 Brenda
4404 Brenda
49329 Brenda
74490 Brenda
HY-Y0790 MedChemExpress
DTXSID9021974 EPA CompTox Dashboard
CUMINALDEHYDE rxnorm
ZINC000000968248 ZINC
28671 ChEBI
SCHEMBL87226 SureChEMBL
50139366 BindingDB
MolPort-000-871-215 MolPort
MCULE-4415970320 Mcule
J5.347C Nikkaji
10024885 NMRShiftDB
The data in this table is sourced from UniChem at EBI.