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Details
Spectral Data
Additional Data
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Molecule
10016149
Chemical name(s)
Chemical formula
C
6
H
12
N
4
Molecular weight
140.186
Number of double bond equivalents (DBEs)
3.0
Number of all rings, size of smallest set of smallest rings
7, 3
Canonical name(s)
N12CN3CN(C1)CN(C2)C3
(SMILES)
1,3,5,7-tetraazatricyclo[3.3.1... (truncated)
(IUPAC from
ACD/Name
)
1,3,5,7-tetraazatricyclo[3.3.1... (truncated)
(Index from
ACD/Name
)
InChI=1S/C6H12N4/c1-7-2-9-4-8(... (truncated)
(INChI)
VKYKSIONXSXAKP-UHFFFAOYSA-N (InChI Key)
InChI=1/C6H12N4/c1-7-2-9-4-8(1... (truncated)
(InChI with fixed H layer)
CAS-Number
100-97-0
Additional information
NCI Database
;
ChEBI
;
Links from Unichem:
Guide to Pharmacology;DrugCentral;rxnorm;rxnorm;rxnorm;rxnorm;rxnorm;clinicaltrials;clinicaltrials;clinicaltrials;clinicaltrials;clinicaltrials;clinicaltrials;clinicaltrials;clinicaltrials;DrugBank;Mc... (truncated)
Molecule keywords
DOI
10.18716/nmrshiftdb2/10016149
13C Spectrum
10038125 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
433.MOL; Multiplicities generated automatically from H count
Additional information
Spectrum categories
Spectral Data
Additional Data
Download
Type: 1H Unreported
Atom
Mult.(coupling const.)
Meas.
Shift
1-H
3-H
5-H
7-H
8-H
4.719
10-H
Report incorrect data
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