Dataset

Eserine.dept

Chemical Info

InChI	InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)
SMILES	CNC(=O)OC1=CC2=C(C=C1)N(C)C1N(C)CCC21C
InChI Key	PIJVFDBKTWXHHD-UHFFFAOYSA-N
Molecular Formula	C15H21N3O2
Exact Mass	275.350 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p8.s48.d172
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D172
Version
Author
Maintainer
Language	english
MetadataCreated	2024-04-22T16:43:13.635620
MetadataModified	2024-09-23T09:35:23.246291
MetadataPublished	2022-10-28 12:13:15

Field	Value
Measurement Technique	distortionless enhancement with polarization transfer
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['13C'] NMR spectrum by dimensionality : 1 NMR probe : Z116098_0551 (PA BBO 400S1 BBF-H-D-05 Z SP) Temperature : 297.031 K magnetic field strength : 9.395689434590215 Tesla number of scans : 512 scans nuclear magnetic resonance pulse sequence : deptqgpsp Spectral Width : 282.328223892227 number of data points : 2 points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
MCULE-3610265172	Mcule
10709	BindingDB
J2.708.708F	Nikkaji
MolPort-004-955-150	MolPort
20054745	NMRShiftDB
4811	PubChem
PD071427	ProbesDrugs
16182158	PubChem: Thomson Pharma
57-47-6	ACToR
SCHEMBL24045	SureChEMBL
182905	ChEBI
CHEMBL11773	ChEMBL
1971450	eMolecules
The data in this table is sourced from UniChem at EBI.