Dataset

Chitosamine.apt

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

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p42.s254.d1473
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1473
Version
Author	Peter Spiteller
Maintainer
Language	english
MetadataCreated	2024-04-22T15:53:26.672831
MetadataModified	2024-09-23T09:30:05.890920
MetadataPublished	2023-12-24 21:57:47

Field	Value
Measurement Technique	a
Measurement Variables	NMR solvent : D2O acquisition nucleus : ['13C'] NMR spectrum by dimensionality : 1 NMR probe : 5 mm TBI 1H-BB-D Z-GRD Z5627/001 Temperature : 298 K magnetic field strength : 9.391509674744551 Tesla number of scans : 8192 scans nuclear magnetic resonance pulse sequence : aptsp.ber Spectral Width : 80.1840630277619 number of data points : 11 points relaxation time measurement : 1 seconds

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