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This molecule with other stereoconfigurations:


Spectral Data   Additional Data   Download  
Molecule
2530
Chemical name(s)Jiadifenin
Chemical formulaC16H18O8
Molecular weight338.309
Number of double bond equivalents (DBEs)8.0
Number of all rings, size of smallest set of smallest rings11, 4
Canonical name(s)
CAS-Number
Additional information wikidata;
Links from Unichem: PubChem Compounds;PubChem ('Thomson Pharma' subset);Nikkaji;ZINC;SureChEMBL
Molecule keywordssesquiterpenes; pericarps; Illiciaceae; Illicium jiadifengpi
DOI10.18716/nmrshiftdb2/2530
13C Spectrum
3753 Rating: 10
Type13C
Measurement conditions
Temperature [K]298
SolventPyridin-D5 (C5D5N)
Field Strength [MHz]150
Literature R. Yokoyama et al.: , in: Journal of Natural Products, vol. 65/2002 (issue 4) , pp. 527 - 531.
Additional commentsneurotrophic activity; Multiplicities generated automatically from H count
Additional information
Spectrum categories



Spectral Data   Additional Data   Download  
Type: 1H Unreported Double click to get resizeable window!
Atom
Mult.(coupling const.)
Meas.
Shift
1-H 3.0
3-H 6.56
4-H 5.85
11-H 1.67
13-H
14-H 2.93
15-H 1.22
17-H 5.03
20-H 3.66
24-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 31.4 31.431.4
2 S 180.2 180.2180.2
3 D 130.6 130.6130.6
4 T 76.0 76.076.0
6 S 208.9 208.9208.9
8 S 178.9 178.9178.9
10 S 45.2 45.245.2
11 Q 23.2 23.223.2
12 S 80.5 80.580.5
14 D 42.9 42.942.9
15 Q 13.6 13.613.6
16 S 60.2 60.260.2
17 D 80.9 80.980.9
19 S 171.5 171.5171.5
20 Q 52.7 52.752.7
23 S 105.9 105.9105.9

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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 31.4 31.431.4
2 S 180.2 180.2180.2
3 D 130.6 130.6130.6
4 T 76.0 76.076.0
6 S 208.9 208.9208.9
8 S 178.9 178.9178.9
10 S 45.2 45.245.2
11 Q 23.2 23.223.2
12 S 80.5 80.580.5
14 D 42.9 42.942.9
15 Q 13.6 13.613.6
16 S 60.2 60.260.2
17 D 80.9 80.980.9
19 S 171.5 171.5171.5
20 Q 52.7 52.752.7
23 S 105.9 105.9105.9

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