Dataset

16485-10-2.hmbc

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.d277
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D277
Version
Author
Maintainer
Language english
MetadataCreated 2024-04-22T16:11:56.146337
MetadataModified 2025-02-03T15:45:55.982439
MetadataPublished 2022-10-28 13:30:58
Field Value
Measurement Technique heteronuclear multiple bond 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 : 297.9 K

irradiation frequency : 500.13 MHz , 125.757789 MHz

magnetic field strength : 11.746350827011339 Tesla

number of scans : 16 scans

nuclear magnetic resonance pulse sequence : hmbcgplpndqf

Spectral Width : 9.99735451944193 , 219.943537888577

number of data points : [2048, 512] points

relaxation time measurement : 1.5 seconds

Data-Source Molecule ID Data-Source
CHEMBL1371937 ChEMBL
CB3274109 ChemicalBook
HMDB0304820 Human Metabolome Database
PANTHENOL DailyMed
DTXSID3044598 EPA CompTox Dashboard
MCULE-2403906933 Mcule
J321.113D Nikkaji
40129051 NMRShiftDB
PANTHENOL clinicaltrials
PANTHENOL rxnorm
ILOPAN clinicaltrials
DEXPANTHENOL clinicaltrials
WV9CM0O67Z FDA SRS
HY-B1024 MedChemExpress
SCHEMBL15567 SureChEMBL
panthenol DailyMed
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
495606 eMolecules
The data in this table is sourced from UniChem at EBI.