Dataset

16485-10-2.hmqc

Chemical Info

InChI	InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)
SMILES	CC(C)(CO)C(O)C(=O)NCCCO
InChI Key	SNPLKNRPJHDVJA-UHFFFAOYSA-N
Molecular Formula	C9H19NO4
Exact Mass	205.250 g/mol

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p10.s60.d281
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D281
Version
Author
Maintainer
Language	english
MetadataCreated	2024-04-22T16:40:14.072789
MetadataModified	2024-09-23T09:35:05.703447
MetadataPublished	2022-10-28 13:30:58

Field	Value
Measurement Technique	heteronuclear multiple quantum coherence
Measurement Variables	NMR solvent : D2O acquisition nucleus : ['1H', '13C'] NMR spectrum by dimensionality : 2 NMR probe : 5 mm BBI 1H-BB-D Z-GRD LTB Z5542/0003 Temperature : 298 K magnetic field strength : 11.746350827011339 Tesla number of scans : 8 scans nuclear magnetic resonance pulse sequence : hmqcgpqf Spectral Width : [9.99735451944193, 200.026123187631] number of data points : [2048, 256] points relaxation time measurement : 1.5 seconds

Data-Source Molecule ID	Data-Source
CHEMBL1371937	ChEMBL
495606	eMolecules
DB11204	DrugBank
panthenol	DailyMed
CB3274109	ChemicalBook
4678	PubChem
PD000345	ProbesDrugs
LSM-6472	LINCS
14748785	PubChem: Thomson Pharma
1113-70-8	ACToR
16485-10-2	ACToR
81-13-0	ACToR
MolPort-003-666-718	MolPort
SCHEMBL15567	SureChEMBL
HMDB0304820	Human Metabolome Database
J321.113D	Nikkaji
PANTHENOL	DailyMed
PANTHENOL	rxnorm
DEXPANTHENOL	clinicaltrials
WV9CM0O67Z	FDA SRS
HY-B1024	MedChemExpress
DTXSID3044598	EPA CompTox Dashboard
ILOPAN	clinicaltrials
40129051	NMRShiftDB
MCULE-2403906933	Mcule
PANTHENOL	clinicaltrials
The data in this table is sourced from UniChem at EBI.