Dataset

16485-10-2.dept

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.d279
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D279
Version
Author
Maintainer
Language english
MetadataCreated 2024-04-22T16:11:24.889140
MetadataModified 2024-09-23T09:32:13.584533
MetadataPublished 2022-10-28 13:30:58
Field Value
Measurement Technique distortionless enhancement with polarization transfer
Measurement Variables
NMR solvent : CDCl3

acquisition nucleus : ['13C']

NMR spectrum by dimensionality : 1

NMR probe : 5 mm BBI 1H-BB-D Z-GRD LTB Z5542/0003

Temperature : 298 K

magnetic field strength : 11.743848685759856 Tesla

number of scans : 512 scans

nuclear magnetic resonance pulse sequence : dept135

Spectral Width : 220.859969296446

number of data points : 65536 points

relaxation time measurement : 2 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.