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This molecule with some stereoconfiguration:


General   sdbs  
Spectral Data   Additional Data   Download  
Molecule
20143557
Chemical name(s)2-(1H-indol-3-yl)ethanamine
Chemical formulaC10H12N2
Molecular weight160.216
Number of double bond equivalents (DBEs)6.0
Number of all rings, size of smallest set of smallest rings3, 2
Canonical name(s)
CAS-Number
Additional information wikidata; ChEBI;
Links from Unichem: ZINC;MedChemExpress;EPA (Environmental Protection Agency) CompTox Dashboard;BindingDB;Nikkaji;MolPort;Mcule;Brenda;Metabolights;ChemicalBook;Brenda;Human Metabolome Database (HMDB);PubChem Compounds;P... (truncated)
Molecule keywords
DOI
13C Spectrum
20165262 Rating: 10
Type13C
Measurement conditions
Temperature [K]Unreported
SolventUnreported
Field Strength [MHz]Unreported
Assignment MethodUnreported
Literature
Additional comments11086.MOL.D3; multplicities generated from proton count
Additional information
Spectrum categoriesocmainz inhouse-2



Spectral Data   Additional Data   Download  
Type: 13C Double click to get resizeable window!
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
ocmainz inhouse-2
expt-1
sdbs
Prediction 2
hose_lotusv7
1 D 118.18 118.1118.06118.1
2 D 119.43 118.3118.3119.22
3 D 119.55 120.8120.75120.24
4 D 111.36 111.3111.29111.2
5 S 136.53 136.3136.34136.3
6 S 127.38 127.4127.4127.4
7 D 122.57 122.5122.53122.5
8 S 112.60 112.6112.6112.6
9 T 28.58 29.629.5529.6
10 T 41.79 42.742.7142.7

Double click upper part to get resizeable window!



Spectral Data   Additional Data   Download  
Type: 13C Double click to get resizeable window!
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
ocmainz inhouse-2
expt-1
sdbs
Prediction 2
acd_lotusv7
1 D 118.10 118.1118.06118.18
2 D 119.22 118.3118.3119.43
3 D 120.24 120.8120.75119.55
4 D 111.20 111.3111.29111.36
5 S 136.30 136.3136.34136.53
6 S 127.40 127.4127.4127.38
7 D 122.50 122.5122.53122.57
8 S 112.60 112.6112.6112.6
9 T 29.60 29.629.5528.58
10 T 42.70 42.742.7141.79

Double click upper part to get resizeable window!




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