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This molecule without stereoconfiguration:

This molecule with other stereoconfigurations:


General   NMReDATA_chemie koeln_Classics in Spectroscopy/Dimethylsulphoxide-D6 (DMSO-D6, C2D6SO)  
Spectral Data   Additional Data   Download  
Molecule
60004390
Chemical name(s)(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl}oxan-2-yl]oxy-2,3-dihydrochromen-4-one; (2S)-7-((6-O-(6-Desoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-on; BRD-K43382661-001-01-4; Cirantin; Hesperidin; Hesperidosid
Chemical formulaC28H34O15
Molecular weight610.562
Number of double bond equivalents (DBEs)12.0
Number of all rings, size of smallest set of smallest rings6, 5
Canonical name(s)
CAS-Number 520-26-3
Additional information wikidata;
Links from Unichem: ChEMBL;ChEBI (Chemical Entities of Biological Interest).;KEGG (Kyoto Encyclopedia of Genes and Genomes) Ligand;eMolecules;eMolecules;PubChem Compounds;Probes And Drugs;FDA/USP Substance Registration S... (truncated)
Molecule keywords
DOI
13C Spectrum
60003725 Rating: 9 (9: 9: nmrshiftdb2 quality check: accept/reliability: excellent (admin))
Type13C
Measurement conditions
Temperature [K]298
SolventDimethylsulphoxide-D6 (DMSO-D6, C2D6SO)
Field Strength [MHz]100.0
Assignment MethodHSQC, HMBC
Literature Marsele Machado Isidoro; Maria Fátima das Graças Fernandes da Silva; João Batista Fernandes e Paulo Cezar Vieira: 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
nmrshiftdb2 quality report Download
Additional information
Spectrum categories



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
16 D 75.60 75.775.7
17 D 70.25 69.970.0
18 D 76.40 76.676.6
19 D 73.10 73.373.7
20 D 70.53 70.670.36
21 D 99.90 99.8100.29
22 D 70.57 71.170.69
23 D 72.16 72.572.5
24 D 100.15 100.9100.9
25 T 66.20 66.466.4
26 D 68.43 68.768.32
27 Q 17.80 18.218.2
28 S 165.20 163.3163.3
29 D 95.80 95.995.9
30 S 162.50 162.8162.8
31 D 96.70 96.896.8
32 S 103.50 103.6103.6
33 D 78.40 78.878.8
34 T 42.00 42.342.3
35 S 163.00 165.4165.4
36 S 196.70 197.4197.4
37 S 131.20 131.0131.0
38 D 114.30 114.2114.2
39 D 117.80 118.0118.0
40 S 146.45 146.1146.1
41 D 112.25 112.0112.0
42 S 147.90 148.0148.0
43 Q 55.50 56.055.55

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
Prediction 1
acd_lotusv7
16 D 75.70 75.775.6
17 D 70.00 69.970.25
18 D 76.60 76.676.4
19 D 73.70 73.373.1
20 D 70.36 70.670.53
21 D 100.29 99.899.9
22 D 70.69 71.170.57
23 D 72.50 72.572.16
24 D 100.90 100.9100.15
25 T 66.40 66.466.2
26 D 68.32 68.768.43
27 Q 18.20 18.217.8
28 S 163.30 163.3165.2
29 D 95.90 95.995.8
30 S 162.80 162.8162.5
31 D 96.80 96.896.7
32 S 103.60 103.6103.5
33 D 78.80 78.878.4
34 T 42.30 42.342.0
35 S 165.40 165.4163.0
36 S 197.40 197.4196.7
37 S 131.00 131.0131.2
38 D 114.20 114.2114.3
39 D 118.00 118.0117.8
40 S 146.10 146.1146.45
41 D 112.00 112.0112.25
42 S 148.00 148.0147.9
43 Q 55.55 56.055.5

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