Dataset

Chitosamine.noesy

Chemical Info

InChI	InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3+,4+,5-,6+/m0/s1
SMILES	N[C@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O
InChI Key	MSWZFWKMSRAUBD-SXUWKVJYSA-N
Molecular Formula	C6H13NO5
Exact Mass	179.170 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p42.s254.d1470
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1470
Version
Author	Peter Spiteller
Maintainer
Language	english
MetadataCreated	2024-04-22T16:12:58.085163
MetadataModified	2024-09-23T09:32:21.732613
MetadataPublished	2023-12-24 21:57:47

Field	Value
Measurement Technique	n
Measurement Variables	NMR solvent : D2O acquisition nucleus : ['1H', '1H'] NMR spectrum by dimensionality : 2 NMR probe : 5 mm TBI 1H-BB-D Z-GRD Z5627/001 Temperature : 298 K magnetic field strength : 9.3935106991479 Tesla number of scans : 4 scans nuclear magnetic resonance pulse sequence : noesygpph Spectral Width : [4.00687505584003, 4.00014404422715] number of data points : 5 points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
6999456	PubChem
ZINC000002026774	ZINC
SCHEMBL17038900	SureChEMBL
The data in this table is sourced from UniChem at EBI.