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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
Links from Unichem:
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).
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10 Q 61.22 59.97
8 Q 60.72 59.46
9 Q 58.26 58.19
11 Q 59.29 58.04
7 Q 56.75 55.03

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Spectral Data   Additional Data   Download  
Type: 1H 500.13
Atom
Mult.(coupling const.)
Meas.
Shift
expt-0
chemie koeln
expt-1
chemie koeln
1-H 4.17 4.04.35
3-H 3.16 2.993.46
2-H 3.33 3.263.2
4-H 3.67 3.523.9
5-H 3.50 3.363.78
6-H 3.65, 3.56 3.583.71
10-H 3.58 3.493.52
8-H 3.61 3.493.56
9-H 3.54 3.473.52
11-H 3.43 3.323.43
7-H 3.53 3.43.57

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Spectral Data   Additional Data   Download  
Type: H,H-COSY 500.1300048828125
Axis: 1 (H)
Axis: 2 (H)
Atom
Shift
Atom
Shift
2 3.33 1 4.17
3 3.16 4 3.67
6 3.65 6 3.56
6 3.65 5 3.5
2 3.33 3 3.16

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Spectral Data   Additional Data   Download  
Type: H,C-HSQC 150.0
Axis: 1 (H)
Axis: 2 (C)
Atom
Shift
Shift
1 4.17 104.61
3 3.16 83.9
2 3.33 80.53
4 3.67 74.72
5 3.5 73.06
6 3.65 70.75
6 3.56 70.75
10 3.58 61.22
8 3.61 60.72
11 3.43 59.29
9 3.54 58.26
7 3.53 56.75

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Spectral Data   Additional Data   Download  
Type: H,C-HMBC 500.1300048828125
Axis: 1 (H)
Axis: 2 (C)
Atom
Shift
Atom
Shift
7 3.53 1 104.61
5 3.5 1 104.61
2 3.33 1 104.61
9 3.54 3 83.9
4 3.67 3 83.9
8 3.61 2 80.53
4 3.67 2 80.53
1 4.17 2 80.53
10 3.58 4 74.72
6 3.65 5 73.06
1 4.17 5 73.06
11 3.43 6 70.75
5 3.5 6 70.75
4 3.67 10 61.22
2 3.33 8 60.72
6 3.65 11 59.29
6 3.56 11 59.29
1 4.17 7 56.75

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