Dataset

MS_87_700MHz.hmbc

Chemical Info

InChI	InChI=1S/C25H24FNO/c1-18-13-14-22(20-10-4-3-9-19(18)20)25(28)23-17-27(16-8-2-7-15-26)24-12-6-5-11-21(23)24/h3-6,9-14,17H,2,7-8,15-16H2,1H3
SMILES	CC1=CC=C(C(=O)C2=CN(CCCCCF)C3=CC=CC=C23)C2=C1C=CC=C2
InChI Key	IGBHZHCGWLHBAE-UHFFFAOYSA-N

Data and Resources

• MS_87_700MHz.hmbcHTML
  Explore

  • More information
  • Go to resource

• heteronuclear-multi...

Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p84.s717.d3535
License URL	https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source	https://nmrxiv.org/D3535
Version
Author	Eva‐Maria Hubner, Martin G. Schmid, Verina Manojlovic, Daniela Gattringer, Eva‐Maria Pferschy‐Wenzig, Olaf Kunert
Maintainer
Language	english
MetadataCreated	2025-02-03T17:04:56.896940
MetadataModified	2025-02-03T17:04:56.896946
MetadataPublished	2025-01-09 07:49:00
Related Molecule

Field	Value
Measurement Technique	heteronuclear multiple bond coherence
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : 1H , 13C NMR spectrum by dimensionality : 2 NMR probe : Z124265_0001 (CP TCI 700S3 H-C/N-D-05 Z LT) Temperature : 297.9895 K irradiation frequency : 700.44 MHz , 176.125778088 MHz magnetic field strength : 16.45095069936181 Tesla number of scans : 8 scans nuclear magnetic resonance pulse sequence : hmbcgpndqf Spectral Width : 13.1219252524988 , 220.046234922184 number of data points : 1 points relaxation time measurement : 1.5 seconds

Data-Source Molecule ID	Data-Source
PD020026	ProbesDrugs
66570720	PubChem
SCHEMBL16201690	SureChEMBL
J3.085.476D	Nikkaji
HMDB0242280	Human Metabolome Database
P4KP9PRG29	FDA SRS
DTXSID20159387	EPA CompTox Dashboard
ZINC000077031500	ZINC
The data in this table is sourced from UniChem at EBI.