Current usage is:
Registered Users: 2391
Structures: 271631
Spectra: Measured 68119, calculated 396582
Username:
Password:
Use cookies for persistant login
Create New Account
(Only necessary for
contributing data)
Forgot password?
Impressum
Problems using nmrshiftdb2?
See our
tips on browsers to use
!
Home
Search
Results
Quick Check
Predict
Assignment
Submit
Review
Help
Search Results
You did not do a search!
Bookmarks
You could bookmark structures if you were logged in!
Details
Other tautomers of this molecule:
User input (2D)
Corina generated (3D)
sdbs
Spectral Data
Additional Data
Download
Molecule
20096821
Chemical name(s)
Chemical formula
C
5
H
4
N
4
O
Molecular weight
136.111
Number of double bond equivalents (DBEs)
6.0
Number of all rings, size of smallest set of smallest rings
3, 2
Canonical name(s)
O=C1N=CNc2nc[nH]c12
(SMILES)
InChI=1S/C5H4N4O/c10-5-3-4(7-1... (truncated)
(INChI)
FDGQSTZJBFJUBT-UHFFFAOYSA-N (InChI Key)
InChI=1/C5H4N4O/c10-5-3-4(7-1-... (truncated)
(InChI with fixed H layer)
CAS-Number
68-94-0
Additional information
Links from Unichem:
ChEMBL;ChEBI (Chemical Entities of Biological Interest).;PDBe (Protein Data Bank Europe);KEGG (Kyoto Encyclopedia of Genes and Genomes) Ligand;eMolecules;eMolecules;eMolecules;eMolecules;eMolecules;Pu... (truncated)
Molecule keywords
DOI
13C Spectrum
20130651 Rating: 10
Type
13C
Measurement conditions
Temperature [K]
Unreported
Solvent
Unreported
Field Strength [MHz]
Unreported
Assignment Method
Unreported
Literature
Additional comments
S1080.mol; multiplicities generated from H count
Additional information
sdbs
Spectrum categories
sdbs
Spectral Data
Additional Data
Download
Type: 1H Unreported
Double click to get resizeable window!
Atom
Mult.(coupling const.)
Meas.
Shift
1-H
8.140
2-H
7.991
8-H
12.400
9-H
Unassigned shifts in this spectrum:
H 1
Intensity
12.2
0.0
Double click upper part to get resizeable window!
Report incorrect data
Copy molecule link
nmrshiftdb2 (V. 1.4.15, nmrshiftdb.nmr.uni-koeln.de, currently 822 users, 5172900 since 2010-12-14 23:09:00.0) ©
NMRShiftDB project
2002-2010, © Stefan Kuhn 2010 - 2019.
Credits