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Spectral Data   Additional Data   Download  
Molecule
60004533
Chemical name(s)N-Methylflindersine
Chemical formulaC15H15NO2
Molecular weight241.286
Number of double bond equivalents (DBEs)9.0
Number of all rings, size of smallest set of smallest rings6, 3
Canonical name(s)
CAS-Number 50333-13-6
Additional information wikidata;
Links from Unichem: PubChem Compounds;PubChem ('Thomson Pharma' subset);ACToR;MolPort;FDA/USP Substance Registration System (SRS);ChEMBL;KEGG (Kyoto Encyclopedia of Genes and Genomes) Ligand;ChEBI (Chemical Entities of B... (truncated)
Molecule keywords
DOI
13C Spectrum
60003838 Rating: 10 (10: 10: nmrshiftdb2 quality check: accept/reliability: good (admin))
Type13C
Measurement conditions
Temperature [K]298
SolventChloroform-D1 (CDCl3)
Field Strength [MHz]100.0
Assignment Method1D shifts
Literature Marsele Machado Isidoro et al.: FITOQUÍMICA E QUIMIOSSISTEMÁTICA DE Euxylophora paraensis ( Rutaceae ), in: Química Nova , vol. 35/2012, pp. 2119 - 2124 (URL: http://www.scielo.br/pdf/qn/v35n11/v35n11a04.pdf).
Additional comments
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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
5 S 160.49 161.0161.0
1 S 155.56 155.0155.0
3 S 143.05 139.5139.5
9 D 131.80 131.0130.99
12 D 126.34 125.5125.5
8 D 123.17 122.0122.0
7 D 122.50 123.0123.0
11 D 117.41 117.9117.9
2 S 116.56 116.2116.2
10 D 113.44 114.0114.0
6 S 106.72 106.2106.2
13 S 79.34 78.878.8
16 Q 29.53 28.228.2
18 Q 29.30 29.228.73
17 Q 27.30 29.228.73

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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
ocmainz inhouse-2
Prediction 1
acd_lotusv7
5 S 161.00 161.0160.49
1 S 155.00 155.0155.56
3 S 139.50 139.5143.05
9 D 130.99 131.0131.8
12 D 125.50 125.5126.34
7 D 123.00 123.0122.5
8 D 122.00 122.0123.17
11 D 117.90 117.9117.41
2 S 116.20 116.2116.56
10 D 114.00 114.0113.44
6 S 106.20 106.2106.72
13 S 78.80 78.879.34
17 Q 28.73 29.227.3
18 Q 28.73 29.229.3
16 Q 28.20 28.229.53

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