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Details
User input (2D)
Corina generated (3D)
Spectral Data
Additional Data
Download
Molecule
10018151
Chemical name(s)
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol
Chemical formula
C
8
H
11
NO
3
Molecular weight
169.178
Number of double bond equivalents (DBEs)
4.0
Number of all rings, size of smallest set of smallest rings
1, 1
Canonical name(s)
Oc1c(ncc(c1CO)CO)C
(SMILES)
4,5-bis(hydroxymethyl)-2-methy... (truncated)
(IUPAC from
ACD/Name
)
3,4-pyridinedimethanol, 5-hydr... (truncated)
(Index from
ACD/Name
)
InChI=1S/C8H11NO3/c1-5-8(12)7(... (truncated)
(INChI)
LXNHXLLTXMVWPM-UHFFFAOYSA-N (InChI Key)
InChI=1/C8H11NO3/c1-5-8(12)7(4... (truncated)
(InChI with fixed H layer)
CAS-Number
58-56-0
Additional information
NCI Database
;
ChEBI
;
Links from Unichem:
ChEMBL;DrugBank;PDBe (Protein Data Bank Europe);KEGG (Kyoto Encyclopedia of Genes and Genomes) Ligand;ChEBI (Chemical Entities of Biological Interest).;ZINC;eMolecules;IBM strategic IP insight platfor... (truncated)
Molecule keywords
DOI
13C Spectrum
10043205 Rating: 10
Type
13C
Measurement conditions
Temperature [K]
Unreported
Solvent
Unreported
Field Strength [MHz]
Unreported
Assignment Method
Unreported
Literature
Additional comments
643.MOL.2; Multiplicities generated automatically from H count
Additional information
Spectrum categories
ocmainz inhouse-2
Spectral Data
Additional Data
Download
Type: 1H Unreported
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Atom
No. ⇓
Mult.(coupling const.)
Meas.
Shift
5-H
8.122
7-H
2.617
8-H
6.00 (H 9)
10-H
4.794
11-H
6.00 (H 12)
13-H
4.723
14-H
6.00 (H 15)
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