Dataset

PEtOx 361k.

361 kDa P(EtOx)

Chemical Info

molecular Image
InChI InChI=1S/C5H9NO/c1-2-5-6-3-4-7-5/h2-4H2,1H3
SMILES CCC1=NCCO1
InChI Key NYEZZYQZRQDLEH-UHFFFAOYSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p68.s516.d2671
License URL https://creativecommons.org/licenses/by-sa/4.0/legalcode
Source https://nmrxiv.org/D2671
Version
Author
Maintainer
Language english
MetadataCreated 2025-02-03T16:57:32.859229
MetadataModified 2025-02-03T16:57:32.859235
MetadataPublished 2024-06-14 10:54:04
Related Molecule
Field Value
Measurement Technique
Measurement Variables
NMR solvent : D2O

acquisition nucleus : 1H , 1H

NMR spectrum by dimensionality : 2

NMR probe : Z116098_0618 (PA BBO 400S1 BBF-H-D-05 Z SP)

Temperature : 323.002 K

irradiation frequency : 400.15 MHz , 400.15 MHz

magnetic field strength : 9.398161044985478 Tesla

number of scans : 8 scans

nuclear magnetic resonance pulse sequence : ledbpgp2s

Spectral Width : 20.5514009605548 , 20.6192273663652

number of data points : 7 points

relaxation time measurement : 5 seconds

Data-Source Molecule ID Data-Source
HMDB0245112 Human Metabolome Database
ZINC000001722614 ZINC
DTXSID9065075 EPA CompTox Dashboard
J24.393K Nikkaji
15194252 PubChem: Thomson Pharma
10431-98-8 ACToR
B8CD92T4P5 FDA SRS
114730-76-6 ACToR
481191 eMolecules
CB6264718 ChemicalBook
66412 PubChem
SCHEMBL25266 SureChEMBL
20051796 NMRShiftDB
The data in this table is sourced from UniChem at EBI.