Dataset

NMR_Bruker-FID.1d

Chemical Info

InChI	InChI=1S/C15H14O/c1-9-4-5-12-10(2)6-15-14(7-13(9)12)11(3)8-16-15/h4-8H,1-3H3
SMILES	CC1=C2C=CC(C)=C2C=C2C(C)=COC2=C1
InChI Key	LMVGRKPOXLBIFQ-UHFFFAOYSA-N
Molecular Formula	C15H14O
Exact Mass	210.270 g/mol

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p2.s273.d1595
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1595
Version
Author	Nils Keltsch, Viola Munzert, Klaus-Peter Zeller, Hans-Ullrich Siehl, Stefan Berger, Dieter Sicker
Maintainer
Language	english
MetadataCreated	2024-04-22T16:29:24.291802
MetadataModified	2024-09-23T09:34:05.525265
MetadataPublished	2024-01-02 13:07:54

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : C6D6 acquisition nucleus : ['13C'] NMR spectrum by dimensionality : 1 NMR probe : 5 mm PABBO BB/19F-1H/D Z-GRD Z116098/0287 Temperature : 300.0018 K magnetic field strength : 9.397333142299662 Tesla number of scans : 2560 scans nuclear magnetic resonance pulse sequence : zgpg30 Spectral Width : 238.852521348107 number of data points : 12 points relaxation time measurement : 3 seconds

Data-Source Molecule ID	Data-Source
DTXSID20349625	EPA CompTox Dashboard
70001201	NMRShiftDB
16557922	PubChem: Thomson Pharma
489-79-2	ACToR
656393	PubChem
J11.762E	Nikkaji
CHEMBL503851	ChEMBL
The data in this table is sourced from UniChem at EBI.