Dataset

Jena_623-70-1_light.hsqc

Jena_623-70-1_light

Chemical Info

molecular Image
InChI InChI=1S/C6H10O2/c1-3-5-6(7)8-4-2/h3,5H,4H2,1-2H3/b5-3+
SMILES C/C=C/C(=O)OCC
InChI Key ZFDIRQKJPRINOQ-HWKANZROSA-N
Molecular Formula C6H10O2
Exact Mass 114.140 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p15.s82.d487
License URL
Source https://nmrxiv.org/D487
Version
Author Nils Schloerer
Maintainer
Language english
MetadataCreated 2024-04-22T16:49:48.082413
MetadataModified 2024-09-23T09:35:57.780624
MetadataPublished 2022-11-11 07:50:07
Field Value
Measurement Technique heteronuclear single quantum coherence
Measurement Variables
NMR solvent : CDCl3

acquisition nucleus : ['1H', '13C']

NMR spectrum by dimensionality : 2

NMR probe : 5 mm TBI 1H/31P/D-BB Z-GRD Z8704/0003

Temperature : 298.1 K

magnetic field strength : 14.096654402599738 Tesla

number of scans : 8 scans

nuclear magnetic resonance pulse sequence : hsqcedetgp

Spectral Width : [9.38121720071376, 190]

number of data points : 41 points

relaxation time measurement : 3 seconds

Data-Source Molecule ID Data-Source
481582 eMolecules
99YUC7A1X1 FDA SRS
623-70-1 ACToR
16901602 PubChem: Thomson Pharma
10544-63-5 ACToR
CB2241197 ChemicalBook
173393 ChEBI
ZINC000001680395 ZINC
CHEMBL3273403 ChEMBL
J43.537F Nikkaji
J161.352I Nikkaji
DTXSID5057591 EPA CompTox Dashboard
CB5241198 ChemicalBook
429065 PubChem
SCHEMBL24483 SureChEMBL
10015845 NMRShiftDB
The data in this table is sourced from UniChem at EBI.