Dataset

y-Conicein.aptjmod

Chemical Info

InChI	InChI=1S/C8H15N/c1-2-5-8-6-3-4-7-9-8/h2-7H2,1H3
SMILES	CCCC1=NCCCC1
InChI Key	PQSOVRNZJIENNW-UHFFFAOYSA-N
Molecular Formula	C8H15N
Exact Mass	125.210 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p35.s227.d1312
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1312
Version
Author	Martin Puidokait, Joachim Graefe, Anne Sehl, Katrin Steinke, Prof. Dr. Hans-Ullrich Siehl, Prof. Dr. Klaus-Peter Zeller, Prof. Dr. Dieter Sicker, Prof. Dr. Stefan Berger
Maintainer
Language	english
MetadataCreated	2024-04-22T15:44:58.250828
MetadataModified	2024-09-23T09:29:08.927579
MetadataPublished	2023-12-21 15:19:13

Field	Value
Measurement Technique	a
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['13C'] NMR spectrum by dimensionality : 1 NMR probe : 5 mm BBO BB-1H-D Z-GRD Z8248/080 Temperature : 298 K magnetic field strength : 9.391509674744551 Tesla number of scans : 5120 scans nuclear magnetic resonance pulse sequence : aptsp.ber Spectral Width : 199.649506900724 number of data points : 15 points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
219381	Brenda
MolPort-038-949-637	MolPort
15264789	PubChem: Thomson Pharma
442632	PubChem
PHK73QLK4Z	FDA SRS
SCHEMBL1760704	SureChEMBL
1604-01-9	ACToR
C10138	KEGG Ligand
10561	ChEBI
60000001	NMRShiftDB
DTXSID00166872	EPA CompTox Dashboard
ZINC000030727080	ZINC
J7.527B	Nikkaji
The data in this table is sourced from UniChem at EBI.