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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
60004135 Rating: 5 (1: 1: nmrshiftdb2 quality check: reject/reliability: excellent (admin), 10: Symmetric shifts not given (shk3))
Type13C
Measurement conditions
Temperature [K]298
SolventChloroform-D1 (CDCl3)
Field Strength [MHz]100.0
Assignment Method1H, 1H, H,H-COSY, H,C-HSQC, H,C-HMBC
Literature
Additional commentsData from Ruhr University Bochum, Laboratory Prof. R. Stoll
nmrshiftdb2 quality report Download
Additional information
Spectrum categoriesRUB



Spectral Data   Additional Data   Download  
Type: 1H 400.0
Atom
Mult.(coupling const.)
Meas.
Shift
1-H t (9.8) 7.51
2-H dd 7.09
3-H d (9.2) 8.28
6-H
7-H
8-H d 7.33
9-H t (3.8) 7.84
10-H

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Spectral Data   Additional Data   Download  
Type: H,H-COSY 400.1300048828125
Axis: 1 (H)
Axis: 2 (H)
Atom
Shift
Atom
Shift
2 7.09 3 8.28
2 7.09 1 7.51
8 7.33 9 7.84
1 7.51 3 8.28

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Spectral Data   Additional Data   Download  
Type: H,C-HSQC 400.1300048828125
Axis: 1 (H)
Axis: 2 (C)
Atom
Shift
Shift
2 7.09 122.69
8 7.33 117.74
1 7.51 137.22
9 7.84 136.97
3 8.28 136.51

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Spectral Data   Additional Data   Download  
Type: H,C-HMBC 400.1300048828125
Axis: 1 (H)
Axis: 2 (C)
Atom
Shift
Atom
Shift
2 7.09 4 140.01
2 7.09 2 122.69
8 7.33 4 140.01
8 7.33 3 136.51
1 7.51 3 136.51
9 7.84 8 117.74
9 7.84 4 140.01
3 8.28 8 117.74
3 8.28 4 140.01
3 8.28 1 137.22

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DOI for this dataset: 10.18716/nmrshiftdb2/10016513/rub_cdcl3
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