Dataset

MS-389.cosy

Chemical Info

InChI	InChI=1S/C20H19FINO/c21-12-6-1-7-13-23-14-17(15-8-3-5-11-19(15)23)20(24)16-9-2-4-10-18(16)22/h2-5,8-11,14H,1,6-7,12-13H2
SMILES	O=C(C1=CC=CC=C1I)C1=CN(CCCCCF)C2=CC=CC=C12
InChI Key	LFFIIZFINPPEMC-UHFFFAOYSA-N

Data and Resources

• MS-389.cosyHTML
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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p84.s725.d3575
License URL	https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source	https://nmrxiv.org/D3575
Version
Author	Eva‐Maria Hubner, Martin G. Schmid, Verina Manojlovic, Daniela Gattringer, Eva‐Maria Pferschy‐Wenzig, Olaf Kunert
Maintainer
Language	english
MetadataCreated	2025-02-03T17:05:35.659693
MetadataModified	2025-02-03T17:05:35.659699
MetadataPublished	2025-01-09 07:49:00
Related Molecule

Field	Value
Measurement Technique	correlation spectroscopy
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : 1H , 1H NMR spectrum by dimensionality : 2 NMR probe : Z116098_0888 (PA BBO 400S1 BBF-H-D-05 Z SP) Temperature : 298.4253 K irradiation frequency : 400.169999999 MHz , 400.169999999 MHz magnetic field strength : 9.39863077686478 Tesla number of scans : 8 scans nuclear magnetic resonance pulse sequence : cosygpmfphpp Spectral Width : 13.1522326699344 , 13.1522326699344 number of data points : 7 points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
SCHEMBL16755254	SureChEMBL
ZINC000001550857	ZINC
HMDB0248268	Human Metabolome Database
6RK7KN7L1O	FDA SRS
J2.929.919F	Nikkaji
DTXSID30187156	EPA CompTox Dashboard
14856801	PubChem: Thomson Pharma
36009223	eMolecules
9889172	PubChem
PD018496	ProbesDrugs
138017	ChEBI
The data in this table is sourced from UniChem at EBI.