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This molecule with some stereoconfiguration:


Spectral Data   Additional Data   Download  
Molecule
10017694
Chemical name(s)
Chemical formulaC22H25NO6
Molecular weight399.437
Number of double bond equivalents (DBEs)11.0
Number of all rings, size of smallest set of smallest rings6, 3
Canonical name(s)
CAS-Number
Additional information wikidata; NCI Database; Deposition in PubChem; ChEBI;
Links from Unichem: ChEMBL;ChEBI (Chemical Entities of Biological Interest).;eMolecules;eMolecules;Metabolights;Human Metabolome Database (HMDB);PubChem Compounds;ACToR;Probes And Drugs;PubChem ('Thomson Pharma' subset);... (truncated)
Molecule keywords
DOI10.18716/nmrshiftdb2/10017694
13C Spectrum
10042721 Rating: 10
Type13C
Measurement conditions
Temperature [K]Unreported
SolventUnreported
Field Strength [MHz]Unreported
Assignment MethodUnreported
Literature
Additional comments155.MOL.2; Multiplicities generated automatically from H count
Additional information
Spectrum categoriesocmainz inhouse-2



Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
ocmainz inhouse-2
Prediction 1
hose_lotusv7
1 D 107.77 107.5107.5
2 S 153.54 153.6153.55
3 S 141.60 141.6141.6
4 S 151.08 151.1150.85
5 S 125.77 125.7125.7
6 S 134.47 134.5134.5
7 S 136.62 137.2137.2
8 S 151.47 152.9151.0
9 D 52.10 52.952.5
10 T 37.43 36.236.7
11 T 29.83 30.030.0
12 D 136.10 135.8135.6
13 D 112.93 113.2112.47
14 S 164.08 164.1164.1
15 S 178.77 179.6179.55
16 D 130.68 130.5130.6
19 Q 56.26 56.156.3
23 Q 61.32 61.561.53
24 Q 61.18 61.361.3
25 Q 56.22 56.456.23
27 S 168.20 170.3169.9
29 Q 22.90 22.622.85





Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
ocmainz inhouse-2
Prediction 1
acd_lotusv7
1 D 107.50 107.5107.77
2 S 153.55 153.6153.54
3 S 141.60 141.6141.6
4 S 150.85 151.1151.08
5 S 125.70 125.7125.77
6 S 134.50 134.5134.47
7 S 137.20 137.2136.62
8 S 151.00 152.9151.47
9 D 52.50 52.952.1
10 T 36.70 36.237.43
11 T 30.00 30.029.83
12 D 135.60 135.8136.1
13 D 112.47 113.2112.93
14 S 164.10 164.1164.08
15 S 179.55 179.6178.77
16 D 130.60 130.5130.68
19 Q 56.30 56.156.26
23 Q 61.53 61.561.32
24 Q 61.30 61.361.18
25 Q 56.23 56.456.22
27 S 169.90 170.3168.2
29 Q 22.85 22.622.9






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