Dataset

MS-389.hmbc

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.hmbcHTML
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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p84.s725.d3577
License URL	https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source	https://nmrxiv.org/D3577
Version
Author	Eva‐Maria Hubner, Martin G. Schmid, Verina Manojlovic, Daniela Gattringer, Eva‐Maria Pferschy‐Wenzig, Olaf Kunert
Maintainer
Language	english
MetadataCreated	2025-02-03T17:05:40.492402
MetadataModified	2025-02-03T17:05:40.492408
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 : Z116098_0888 (PA BBO 400S1 BBF-H-D-05 Z SP) Temperature : 298.4331 K irradiation frequency : 400.169999999 MHz , 100.622826533 MHz magnetic field strength : 9.39863077686478 Tesla number of scans : 12 scans nuclear magnetic resonance pulse sequence : hmbcetgpl3nd Spectral Width : 13.1522326699344 , 220.030094602216 number of data points : 8 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.