Dataset

N-Ac-Trp-OEt, 2382-80-1.hmqc

Chemical Info

InChI	InChI=1S/C15H18N2O3/c1-3-20-15(19)14(17-10(2)18)8-11-9-16-13-7-5-4-6-12(11)13/h4-7,9,14,16H,3,8H2,1-2H3,(H,17,18)/t14-/m0/s1
SMILES	CCOC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(C)=O
InChI Key	KQGQONPKSKUHHT-AWEZNQCLSA-N
Molecular Formula	C15H18N2O3
Exact Mass	274.310 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.p12.s78.d458
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D458
Version
Author	Mohr J, Porwal D, Chatterjee I, Oestreich M.
Maintainer
Language	english
MetadataCreated	2024-04-22T15:31:53.367982
MetadataModified	2024-09-23T09:27:53.973337
MetadataPublished	2022-11-09 09:57:24

Field	Value
Measurement Technique	heteronuclear multiple quantum coherence
Measurement Variables	NMR solvent : DMSO acquisition nucleus : ['1H', '13C'] NMR spectrum by dimensionality : 2 NMR probe : 5 mm PATXI 1H/19F/D-13C/15N Z-GRD Z129262/0001 Temperature : 298.1193 K magnetic field strength : 16.444609318674203 Tesla number of scans : 4 scans nuclear magnetic resonance pulse sequence : hmqcgpqf Spectral Width : [12.0220202418855, 230.868038205294] number of data points : 19 points relaxation time measurement : 1.5 seconds

Data-Source Molecule ID	Data-Source
531587	eMolecules
3779MVZ8JX	FDA SRS
16770034	PubChem: Thomson Pharma
2724382	PubChem
42717-06-6	ACToR
101034	Brenda
44478	Brenda
8221	Brenda
108922	Brenda
21076	Brenda
CB8393607	ChemicalBook
AECEIN	CCDC
J207.901A	Nikkaji
ZINC000001735316	ZINC
SCHEMBL3185689	SureChEMBL
The data in this table is sourced from UniChem at EBI.