Dataset

Classics_Cnicin.noesy

Chemical Info

InChI	InChI=1S/C17H28/c1-2-6-14-12(4-1)8-10-17-15-7-3-5-13(15)9-11-16(14)17/h12-17H,1-11H2
SMILES	C1CCC2C(C1)CCC1C3CCCC3CCC21
InChI Key	UACIBCPNAKBWHX-UHFFFAOYSA-N
Molecular Formula	C17H28
Exact Mass	232.400 g/mol

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p22.s575.d3077
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D3077
Version
Author	Berger S, Sicker D
Maintainer
Language	english
MetadataCreated	2025-02-03T15:03:46.023505
MetadataModified	2025-02-03T15:03:46.023511
MetadataPublished	2024-06-17 10:08:04

Field	Value
Measurement Technique	noesy
Measurement Variables	NMR solvent : DMSO acquisition nucleus : 1H , 1H NMR spectrum by dimensionality : 2 NMR probe : 5 mm TBI 1H/13C-BB-D Z-GRD LTB Z5623/001 Temperature : 300 K irradiation frequency : 600.13 MHz , 600.13 MHz magnetic field strength : 14.095010340939984 Tesla number of scans : 32 scans nuclear magnetic resonance pulse sequence : noesyph Spectral Width : 10.0138089073298 , 9.99878669174724 number of data points : 5 points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
1108	PubChem
J2.976.206F	Nikkaji
HMDB0252914	Human Metabolome Database
137337	ChEBI
14994704	PubChem: Thomson Pharma
SCHEMBL2724740	SureChEMBL
The data in this table is sourced from UniChem at EBI.