Home
Current usage is:
Registered Users: 2390
Structures: 271630
Spectra: Measured 68118, calculated 396582
Username:
Password:
Use cookies for persistant login
ImpressumProblems 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  
 



General   RUB/Chloroform-D1 (CDCl3)  
Spectral Data   Additional Data   Download  
Molecule
10016513
Chemical name(s)Azulene; Bicyclo[5.3.0]decapentaene
Chemical formulaC10H8
Molecular weight128.171
Number of double bond equivalents (DBEs)7.0
Number of all rings, size of smallest set of smallest rings3, 2
Canonical name(s)
CAS-Number 275-51-4
Additional information wikidata; NCI Database; ChEBI;
Links from Unichem: ChEMBL;Human Metabolome Database (HMDB);SureChEMBL;Mcule;Nikkaji;MedChemExpress;EPA (Environmental Protection Agency) CompTox Dashboard;ZINC;MolPort;Brenda;Metabolights;ChemicalBook;PubChem Compounds;... (truncated)
Molecule keywords
DOI10.18716/nmrshiftdb2/10016513
13C Spectrum
10038552 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 comments869.MOL; Multiplicities generated automatically from H count
Additional information
Spectrum categories



Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
expt-1
RUB
Prediction 2
hose_lotusv7
1 D 137.13 136.9137.22137.06
2 D 122.80 122.6122.69122.64
3 D 136.60 136.4136.51136.46
4 S 140.34 140.2140.01140.1
5 S 140.34 140.2140.1
6 D 136.60 136.4136.46
7 D 122.80 122.6122.64
8 D 118.62 118.1117.74117.92
9 D 137.22 136.9136.97136.94
10 D 118.62 118.1117.92





Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
expt-1
RUB
Prediction 2
acd_lotusv7
1 D 137.06 136.9137.22137.13
2 D 122.64 122.6122.69122.8
3 D 136.46 136.4136.51136.6
4 S 140.10 140.2140.01140.34
5 S 140.10 140.2140.34
6 D 136.46 136.4136.6
7 D 122.64 122.6122.8
8 D 117.92 118.1117.74118.62
9 D 136.94 136.9136.97137.22
10 D 117.92 118.1118.62






Report incorrect data
Copy molecule link
 
     


nmrshiftdb2 (V. 1.4.15, nmrshiftdb.nmr.uni-koeln.de, currently 81 users, 5165501 since 2010-12-14 23:09:00.0) © NMRShiftDB project 2002-2010, © Stefan Kuhn 2010 - 2019.