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Spectra: Measured 68119, calculated 396582
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Details
User input (2D)
Corina generated (3D)
Spectral Data
Additional Data
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Molecule
10016219
Chemical name(s)
1,3-thiazole
Chemical formula
C
3
H
3
NS
Molecular weight
85.1276
Number of double bond equivalents (DBEs)
3.0
Number of all rings, size of smallest set of smallest rings
1, 1
Canonical name(s)
n1cscc1
(SMILES)
1,3-thiazole (IUPAC from
ACD/Name
)
thiazole (Index from
ACD/Name
)
InChI=1S/C3H3NS/c1-2-5-3-4-1/h... (truncated)
(INChI)
FZWLAAWBMGSTSO-UHFFFAOYSA-N (InChI Key)
InChI=1/C3H3NS/c1-2-5-3-4-1/h1... (truncated)
(InChI with fixed H layer)
CAS-Number
Additional information
ChEBI
;
Links from Unichem:
ChEMBL;PDBe (Protein Data Bank Europe);eMolecules;PubChem Compounds;FDA/USP Substance Registration System (SRS);PubChem ('Thomson Pharma' subset);ACToR;Human Metabolome Database (HMDB);ChemicalBook;Ni... (truncated)
Molecule keywords
DOI
10.18716/nmrshiftdb2/10016219
13C Spectrum
10038205 Rating: 10
Type
13C
Measurement conditions
Temperature [K]
Unreported
Solvent
Unreported
Field Strength [MHz]
Unreported
Assignment Method
Unreported
Literature
Stefan Berger; S. Braun; H.-O. Kalinowski: 13-C-NMR-Spektroskopie, New York: Thieme Verlag 1984.
Additional comments
514.MOL; Multiplicities generated automatically from H count
Additional information
Spectrum categories
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