Dataset

Jena_623-70-1_light.hmbc

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.d490
License URL
Source https://nmrxiv.org/D490
Version
Author Nils Schloerer
Maintainer
Language english
MetadataCreated 2024-04-22T16:30:57.997258
MetadataModified 2024-09-23T09:34:14.048331
MetadataPublished 2022-11-11 07:50:07
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 TBI 1H/31P/D-BB Z-GRD Z8704/0003

Temperature : 298 K

magnetic field strength : 14.096654402599738 Tesla

number of scans : 48 scans

nuclear magnetic resonance pulse sequence : hmbcgplpndqf

Spectral Width : [9.38121720071376, 200]

number of data points : 25 points

relaxation time measurement : 3 seconds

Data-Source Molecule ID Data-Source
10544-63-5 ACToR
623-70-1 ACToR
16901602 PubChem: Thomson Pharma
481582 eMolecules
99YUC7A1X1 FDA SRS
ZINC000001680395 ZINC
DTXSID5057591 EPA CompTox Dashboard
173393 ChEBI
CB2241197 ChemicalBook
CHEMBL3273403 ChEMBL
J161.352I Nikkaji
J43.537F Nikkaji
MolPort-001-784-290 MolPort
CB5241198 ChemicalBook
10015845 NMRShiftDB
SCHEMBL24483 SureChEMBL
429065 PubChem
The data in this table is sourced from UniChem at EBI.