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Spectral Data   Additional Data   Download  
Molecule
10113436
Chemical name(s)nonanedioic acid
Chemical formulaC9H16O4
Molecular weight188.221
Number of double bond equivalents (DBEs)2.0
Number of all rings, size of smallest set of smallest rings0, 0
Canonical name(s)
CAS-Number 123-99-9
Additional information wikidata; ChEBI; http://www.sciencesoft.net/azelaic-acid/index.html;
Links from Unichem: ChEBI (Chemical Entities of Biological Interest).;Mcule;Nikkaji;Guide to Pharmacology;SureChEMBL;clinicaltrials;ZINC;DrugCentral;LipidMaps;EPA (Environmental Protection Agency) CompTox Dashboard;MedCh... (truncated)
Molecule keywords
DOI10.18716/nmrshiftdb2/10113436
13C Spectrum
10142935 Rating: 10
Type13C
Measurement conditions
Temperature [K]Unreported
SolventChloroform-D1 (CDCl3)
Field Strength [MHz]300
Assignment Method1D shift positions
Literature
Additional commentsCarbon spectrum referenced to 77.0 ppm CDCl3 resonance.
Additional information
Spectrum categories



Spectral Data   Additional Data   Download  
Type: 1H 300 Double click to get resizeable window!
Atom
Mult.(coupling const.)
Meas.
Shift
1-H 1.203
2-H 1.203
3-H
4-H 1.482
5-H
6-H 2.165
7-H
10-H
11-H

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Spectral Data   Additional Data   Download  
Type: 13C Double click to get resizeable window!
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
Prediction 1
hose_lotusv7
1 T 29.12 28.60628.61
2 T 29.14 28.60628.61
3 T 29.14 28.61
4 T 24.56 24.46725.63
5 T 24.56 25.63
6 T 33.92 33.81533.8
7 T 33.92 33.8
8 S 179.44 177.08174.7
9 S 179.44 174.7

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Spectral Data   Additional Data   Download  
Type: 13C Double click to get resizeable window!
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
Prediction 1
acd_lotusv7
1 T 28.61 28.60629.12
2 T 28.61 28.60629.14
3 T 28.61 29.14
4 T 25.63 24.46724.56
5 T 25.63 24.56
6 T 33.80 33.81533.92
7 T 33.80 33.92
8 S 174.70 177.08179.44
9 S 174.70 179.44

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