Dataset

14434-41-4.hmqc

Chemical Info

InChI	InChI=1S/C10H16O/c1-5-9(4)7-10(11)6-8(2)3/h5-6,10-11H,1,4,7H2,2-3H3
SMILES	C=CC(=C)CC(O)C=C(C)C
InChI Key	NHMKYUHMPXBMFI-UHFFFAOYSA-N
Molecular Formula	C10H16O
Exact Mass	152.230 g/mol

Data and Resources

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Metadata Information

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• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p10.s70.d409
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D409
Version
Author
Maintainer
Language	english
MetadataCreated	2024-04-22T16:39:34.699730
MetadataModified	2024-09-23T09:34:59.452633
MetadataPublished	2022-10-28 13:30:58

Field	Value
Measurement Technique	heteronuclear multiple quantum coherence
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['1H', '13C'] NMR spectrum by dimensionality : 2 NMR probe : 5 mm BBI 1H-BB-D Z-GRD LTB Z5542/0003 Temperature : 300 K magnetic field strength : 11.746350827011339 Tesla number of scans : 4 scans nuclear magnetic resonance pulse sequence : hmqcgpqf Spectral Width : [5.25071441266616, 139.985225599354] number of data points : [1024, 256] points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
85734	PubChem
CB8885012	ChemicalBook
54809-53-9	ACToR
6204705	eMolecules
14434-41-4	ACToR
15934668	PubChem: Thomson Pharma
35628-00-3	ACToR
208015	Brenda
J47.114C	Nikkaji
40054985	NMRShiftDB
SCHEMBL854900	SureChEMBL
The data in this table is sourced from UniChem at EBI.