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Spectral Data   Additional Data   Download  
Molecule
10016515
Chemical name(s)phenanthrene
Chemical formulaC14H10
Molecular weight178.229
Number of double bond equivalents (DBEs)10.0
Number of all rings, size of smallest set of smallest rings6, 3
Canonical name(s)
CAS-Number 85-01-8
Additional information wikidata; ChEBI;
Links from Unichem: Metabolights;ACToR;Brenda;ChemicalBook;Probes And Drugs;PubChem Compounds;PubChem ('Thomson Pharma' subset);FDA/USP Substance Registration System (SRS);PDBe (Protein Data Bank Europe);ChEMBL;ChEBI (Ch... (truncated)
Molecule keywords
DOI10.18716/nmrshiftdb2/10016515
13C Spectrum
10038554 Rating: 10
Type13C
Measurement conditions
Temperature [K]Unreported
SolventUnreported
Field Strength [MHz]Unreported
Assignment MethodUnreported
Literature Stefan Berger; S. Braun; H.-O. Kalinowski: 13-C-NMR-Spektroskopie, New York: Thieme Verlag 1984.
Additional comments871.MOL; Multiplicities generated automatically from H count
Additional information
Spectrum categories



Spectral Data   Additional Data   Download  
Type: 13C 150.0
Atom
Mult.(coupling const.)
Meas.
Shift
expt-0
Prediction 1
acd_lotusv7
Prediction 2
hose_lotusv7
1 D 128.580 128.3128.45128.3
2 D 126.577 126.3126.53126.42
3 D 126.577 126.4126.45126.4
4 D 122.668 122.4122.5122.4
4a S 130.291 131.9130.87131.9
4b S 130.291 131.9130.87131.9
5 D 122.668 122.4122.5122.4
6 D 126.577 126.4126.45126.4
7 D 126.577 126.3126.53126.42
8 D 128.580 128.3128.45128.3
8a S 132.037 130.1132.07130.1
9 D 126.929 126.6126.75126.6
10 D 126.929 126.6126.75126.6
10a S 132.037 130.1132.07130.1





Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
expt-1
Chemikalienlager Uni Mainz
Prediction 2
hose_lotusv7
1 S 132.07 130.1132.037130.1
2 D 126.75 126.6126.929126.6
3 D 126.75 126.6126.929126.6
4 S 132.07 130.1132.037130.1
5 S 130.87 131.9130.291131.9
6 S 130.87 131.9130.291131.9
7 D 122.50 122.4122.668122.4
8 D 126.45 126.4126.577126.4
9 D 126.53 126.3126.577126.42
10 D 128.45 128.3128.58128.3
11 D 122.50 122.4122.668122.4
12 D 126.45 126.4126.577126.4
13 D 126.53 126.3126.577126.42
14 D 128.45 128.3128.58128.3





Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
expt-1
Chemikalienlager Uni Mainz
Prediction 2
acd_lotusv7
1 S 130.10 130.1132.037132.07
2 D 126.60 126.6126.929126.75
3 D 126.60 126.6126.929126.75
4 S 130.10 130.1132.037132.07
5 S 131.90 131.9130.291130.87
6 S 131.90 131.9130.291130.87
7 D 122.40 122.4122.668122.5
8 D 126.40 126.4126.577126.45
9 D 126.42 126.3126.577126.53
10 D 128.30 128.3128.58128.45
11 D 122.40 122.4122.668122.5
12 D 126.40 126.4126.577126.45
13 D 126.42 126.3126.577126.53
14 D 128.30 128.3128.58128.45






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