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
Spectral Data
Additional Data
Download
Molecule
10022073
Chemical name(s)
2,2-dimethyl-4-(2-oxopyridin-1-yl)chromene-6-carbonitrile
Chemical formula
C
17
H
14
N
2
O
2
Molecular weight
278.305
Number of double bond equivalents (DBEs)
12.0
Number of all rings, size of smallest set of smallest rings
4, 3
Canonical name(s)
N#Cc1ccc2OC(C=C(c2c1)N3C=CC=CC... (truncated)
(SMILES)
2,2-dimethyl-4-(2-oxopyridin-1... (truncated)
(IUPAC from
ACD/Name
)
2H-1-benzopyran-6-carbonitrile... (truncated)
(Index from
ACD/Name
)
InChI=1S/C17H14N2O2/c1-17(2)10... (truncated)
(INChI)
JTVSKASWNROQQF-UHFFFAOYSA-N (InChI Key)
InChI=1/C17H14N2O2/c1-17(2)10-... (truncated)
(InChI with fixed H layer)
CAS-Number
Additional information
Links from Unichem:
PubChem ('Drugs of the Future' subset);ChEMBL;PubChem Compounds;Probes And Drugs;PubChem ('Thomson Pharma' subset);ACToR;FDA/USP Substance Registration System (SRS);SureChEMBL;Human Metabolome Databas... (truncated)
Molecule keywords
DOI
10.18716/nmrshiftdb2/10022073
13C Spectrum
10060367 Rating: 10
Type
13C
Measurement conditions
Temperature [K]
Unreported
Solvent
Unreported
Field Strength [MHz]
Unreported
Assignment Method
Unreported
Literature
Additional comments
585.MOL.3; Multiplicities generated automatically from H count
Additional information
Spectrum categories
ocmainz inhouse database
Spectral Data
Additional Data
Download
Type: 1H Unreported
Atom
Mult.(coupling const.)
Meas.
Shift
1-H
6.92
3-H
7.65
4-H
7.03
8-H
6.13
10-H
7.56
11-H
6.36
12-H
7.58
13-H
6.49
16-H
1.50
17-H
1.54
Report incorrect data
Copy molecule link
nmrshiftdb2 (V. 1.4.15, nmrshiftdb.nmr.uni-koeln.de, currently 264 users, 5174386 since 2010-12-14 23:09:00.0) ©
NMRShiftDB project
2002-2010, © Stefan Kuhn 2010 - 2019.
Credits