Dataset

Cocaine.hmbc

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.p30.s183.d787
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D787
Version
Author	Katrin Steinke, Elena Jose, Hans-Ullrich Siehl, Klaus-Peter Zeller, Prof. Dr. Stefan Berger
Maintainer
Language	english
MetadataCreated	2024-04-22T15:51:49.974756
MetadataModified	2024-09-23T09:29:53.380751
MetadataPublished	2023-12-21 14:16:25

Field	Value
Measurement Technique	heteronuclear multiple bond 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 magnetic field strength : 16.444844184625595 Tesla number of scans : 32 scans nuclear magnetic resonance pulse sequence : hmbcetgpl2nd.ber Spectral Width : [10.0013847981732, 200] number of data points : 4 points relaxation time measurement : 3 seconds

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