Dataset

heteronuclear single quantum coherence (HSQC)

dataset for heteronuclear single quantum coherence (HSQC)\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/CHMO0000604
License URL
Source https://www.chemotion-repository.net/inchikey/WTWBUQJHJGUZCY-UHFFFAOYSA-N/CHMO0000604
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T02:12:29.726501
MetadataModified 2024-09-23T09:21:19.604367
MetadataPublished 2023-12-19
Field Value
Measurement Technique heteronuclear single quantum coherence
Measurement Variables
temperature : 300.0 K

PULPROG : hsqcedetgp

number of scans : 2 scans

title : CCP-3686

date : 20231214

starting time : 6.55 h

instrument : spect

label : CCP-3516

id : 287604

Solvent : chloroform-D1 (CDCl3)

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