Current usage is:
Registered Users: 1333
Structures: 43472
Spectra: Measured 52186, calculated 549
Username:
Logon with SSL
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
10016515
Chemical name(s)
phenanthrene
Chemical formula
C
14
H
10
Molecular weight
178.229
Number of double bond equivalents (DBEs)
10.0
Number of all rings, size of smallest set of smallest rings
6, 3
Canonical name(s)
c1ccc2c(c1)ccc3ccccc32
(SMILES)
phenanthrene (IUPAC from
ACD/Name
)
phenanthrene (Index from
ACD/Name
)
InChI=1S/C14H10/c1-3-7-13-11(5... (truncated)
(INChI)
YNPNZTXNASCQKK-UHFFFAOYSA-N (InChI Key)
InChI=1/C14H10/c1-3-7-13-11(5-... (truncated)
(InChI with fixed H layer)
CAS-Number
85-01-8
Additional information
ChEBI
;
Links from Unichem:
PDBe (Protein Data Bank Europe);KEGG (Kyoto Encyclopedia of Genes and Genomes) Ligand;eMolecules;Brenda;FDA/USP Substance Registration System (SRS);PubChem Compounds;Nikkaji;BindingDB;IBM strategic IP... (truncated)
Molecule keywords
13C Spectrum
10038554 Rating: 10
Type
13C
Measurement conditions
Temperature [K]
Unreported
Solvent
Unreported
Field Strength [MHz]
Unreported
Assignment Method
Unreported
Literature
S. Berger; S. Braun; H.-O. Kalinowski: 13-C-NMR-Spektroskopie, New York: Thieme Verlag 1984.
Additional comments
871.MOL; Multiplicities generated automatically from H count
Additional information
Spectrum categories
Report incorrect data
Copy molecule link
nmrshiftdb2 (V. 1.4.13 nmrshiftdb.nmr.uni-koeln.de, currently 9 users, 1890552 since 2010-12-14 23:09:00.0) ©
NMRShiftDB project
2002-2010, © Stefan Kuhn 2010 - 2017.
Credits