Dataset

50-36-2.hsqc

Chemical Info

InChI	InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3
SMILES	COC(=O)C1C(OC(=O)C2=CC=CC=C2)CC2CCC1N2C
InChI Key	ZPUCINDJVBIVPJ-UHFFFAOYSA-N
Molecular Formula	C17H21NO4
Exact Mass	303.350 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.p10.s57.d242
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D242
Version
Author
Maintainer
Language	english
MetadataCreated	2024-04-22T16:37:47.114350
MetadataModified	2025-02-03T16:10:09.006878
MetadataPublished	2022-10-28 13:30:58
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 CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 Temperature : 300 K irradiation frequency : 700.18 MHz , 176.060401 MHz magnetic field strength : 16.444844184625595 Tesla number of scans : 8 scans nuclear magnetic resonance pulse sequence : hsqcedetgpsisp Spectral Width : 10.0013847981732 , 160.006540030838 number of data points : [2048, 256] points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
2826	PubChem
PD017605	ProbesDrugs
SCHEMBL21931	SureChEMBL
10016310	NMRShiftDB
1231	Brenda
130061	Brenda
HMDB0243537	Human Metabolome Database
86207	BindingDB
J23.930E	Nikkaji
COCAIN	CCDC
CHEMBL32363	ChEMBL
The data in this table is sourced from UniChem at EBI.