Dataset

MS-200.hsqc

Chemical Info

InChI	InChI=1S/C25H24N2O2/c28-25(29-23-14-6-10-19-11-7-15-26-24(19)23)21-17-27(16-18-8-2-1-3-9-18)22-13-5-4-12-20(21)22/h4-7,10-15,17-18H,1-3,8-9,16H2
SMILES	O=C(OC1=CC=CC2=C1N=CC=C2)C1=CN(CC2CCCCC2)C2=C1C=CC=C2
InChI Key	RHYGTJXOHOGQGI-UHFFFAOYSA-N

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p84.s708.d3487
License URL	https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source	https://nmrxiv.org/D3487
Version
Author	Eva‐Maria Hubner, Martin G. Schmid, Verina Manojlovic, Daniela Gattringer, Eva‐Maria Pferschy‐Wenzig, Olaf Kunert
Maintainer
Language	english
MetadataCreated	2025-02-03T17:06:02.242034
MetadataModified	2025-02-03T17:06:02.242041
MetadataPublished	2025-01-09 07:49:00
Related Molecule

Field	Value
Measurement Technique	heteronuclear single quantum coherence
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : 1H , 13C NMR spectrum by dimensionality : 2 NMR probe : Z116098_0888 (PA BBO 400S1 BBF-H-D-05 Z SP) Temperature : 298.4699 K irradiation frequency : 400.169999999 MHz , 100.622826533 MHz magnetic field strength : 9.39863077686478 Tesla number of scans : 8 scans nuclear magnetic resonance pulse sequence : hsqcedetgpsisp2.3 Spectral Width : 15.6182887901094 , 165.003861462911 number of data points : 3 points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
71711120	PubChem
PD019454	ProbesDrugs
J3.293.456K	Nikkaji
ZINC000095705078	ZINC
CB12645750	ChemicalBook
EUD4ZLB25R	FDA SRS
DTXSID40856801	EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.