Dataset

Classics_Indigo.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.s582.d3121
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D3121
Version
Author	Berger S, Sicker D
Maintainer
Language	english
MetadataCreated	2025-02-03T14:59:37.078824
MetadataModified	2025-02-03T14:59:37.078828
MetadataPublished	2024-06-17 10:08:04

Field	Value
Measurement Technique	noesy
Measurement Variables	NMR solvent : D2O acquisition nucleus : 1H , 1H NMR spectrum by dimensionality : 2 NMR probe : 5 mm TBI 1H-BB-D Z-GRD Z5627/001 Temperature : 292.5 K irradiation frequency : 399.952 MHz , 399.952 MHz magnetic field strength : 9.3935106991479 Tesla number of scans : 8 scans nuclear magnetic resonance pulse sequence : noesygpph Spectral Width : 4.49044187061355 , 4.50014044916779 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.