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Spectral Data   Additional Data   Download  
Molecule
10017644
Chemical name(s)2-(1H-indol-3-yl)-N,N-dimethylethanamine
Chemical formulaC12H16N2
Molecular weight188.269
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 61-50-7
Additional information wikidata; ChEBI;
Links from Unichem: Brenda;Human Metabolome Database (HMDB);Metabolights;Brenda;Guide to Pharmacology;BindingDB;Nikkaji;ZINC;EPA (Environmental Protection Agency) CompTox Dashboard;PubChem Compounds;Probes And Drugs;FDA/... (truncated)
Molecule keywords
DOI10.18716/nmrshiftdb2/10017644
13C Spectrum
10042667 Rating: 10
Type13C
Measurement conditions
Temperature [K]Unreported
SolventUnreported
Field Strength [MHz]Unreported
Assignment MethodUnreported
Literature
Additional comments100.MOL.2; Multiplicities generated automatically from H 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
Prediction 1
hose_lotusv7
1 D 118.37 118.3118.43
2 D 118.53 118.6119.22
3 D 121.33 121.6120.24
4 D 110.95 111.0111.2
5 S 136.00 136.1136.12
6 S 127.10 127.1127.1
8 D 121.27 121.4121.4
9 S 113.40 113.3113.3
10 T 23.65 23.423.4
11 T 60.20 60.160.1
14 Q 45.10 45.145.17
15 Q 45.10 45.145.17

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
Prediction 1
acd_lotusv7
1 D 118.43 118.3118.37
2 D 119.22 118.6118.53
3 D 120.24 121.6121.33
4 D 111.20 111.0110.95
5 S 136.12 136.1136.0
6 S 127.10 127.1127.1
8 D 121.40 121.4121.27
9 S 113.30 113.3113.4
10 T 23.40 23.423.65
11 T 60.10 60.160.2
14 Q 45.17 45.145.1
15 Q 45.17 45.145.1

Double click upper part to get resizeable window!




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