Dataset

Classics_Estragole.hsqc

InChI	InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3
SMILES	C=CCC1=CC=C(OC)C=C1
InChI Key	ZFMSMUAANRJZFM-UHFFFAOYSA-N
Molecular Formula	C10H12O
Exact Mass	148.200 g/mol

Data and Resources

Field	Value
DOI	10.57992/nmrxiv.p22.s584.d3134
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D3134
Version
Author	Berger S, Sicker D
Maintainer
Language	english
MetadataCreated	2025-02-03T16:46:14.408013
MetadataModified	2025-02-03T16:46:14.408019
MetadataPublished	2024-06-17 10:08:04
Related Molecule

Field	Value
Measurement Technique	heteronuclear single quantum coherence
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : 1H , 13C NMR spectrum by dimensionality : 2 NMR probe : 5 mm TBI 1H-BB-D Z-GRD Z5627/001 Temperature : 298 K irradiation frequency : 399.952 MHz , 100.56801 MHz magnetic field strength : 9.3935106991479 Tesla number of scans : 2 scans nuclear magnetic resonance pulse sequence : hsqcedetgp Spectral Width : 8.98092415503016 , 180.120377905106 number of data points : 2 points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
VUXJOO	CCDC
DTXSID0020575	EPA CompTox Dashboard
HY-N5060	MedChemExpress
4867	ChEBI
ZINC000000967635	ZINC
J5.794K	Nikkaji
8815	PubChem
CHEMBL470671	ChEMBL
C10452	KEGG Ligand
PD000619	ProbesDrugs
9NIW07V3ET	FDA SRS
50770-19-9	ACToR
15146818	PubChem: Thomson Pharma
SCHEMBL57204	SureChEMBL
140-67-0	ACToR
476230	eMolecules
MTBLC4867	Metabolights
CB8429687	ChemicalBook
77010	Brenda
32431	Brenda
HMDB0034121	Human Metabolome Database
10008909	NMRShiftDB
The data in this table is sourced from UniChem at EBI.