Dataset

distortionless enhancement with polarization transfer (DEPT)

Chemical Info

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

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/WTWBUQJHJGUZCY-UHFFFAOYSA-N/CHMO0000596.1
License URL
Source	https://www.chemotion-repository.net/inchikey/WTWBUQJHJGUZCY-UHFFFAOYSA-N/CHMO0000596.1
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T02:12:23.361262
MetadataModified	2024-09-23T09:21:18.762615
MetadataPublished	2023-12-19

Field	Value
Measurement Technique	distortionless enhancement with polarization transfer
Measurement Variables	Temperature : 300.0 K K Puls programme : deptsp135 Number of scans : 256 Title : CCP-3686 Date : 20231214 Start time : 6.53 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.