Dataset

16485-10-2.hmqc

16485-10-2

Chemical Info

molecular Image
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

Metadata Information

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