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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
1H Spectrum
40254643 Rating: 10 (10: nmrshiftdb2 quality check: 10 (accept)/reliability: excellent (nes))
Type1H
Measurement conditions
Temperature [K]298
SolventDimethylsulphoxide-D6 (DMSO-D6, C2D6SO)
Field Strength [MHz]700.1500244140625
Assignment Method1H, APT, H,H-COSY, H,H-NOESY, H,C-HSQC, H,C-HMBC
Literature Stefan Berger; Dieter Sicker: Classics in Spectroscopy. Isolation and Structure Elucidation of Natural Products, Weinheim: Wiley-VCH 2009.
Additional commentsData from University Leipzig, Laboratory Prof. S. Berger
nmrshiftdb2 quality report Download
Additional information
Spectrum categorieschemie koeln;Classics in Spectroscopy;NMReDATA



Spectral Data   Additional Data   Download  
Type: H,H-COSY 700.1500244140625
Axis: 1 (H)
Axis: 2 (H)
Atom
Shift
Atom
Shift
34 2.77 34 3.27
17 3.12 16 3.53
17 3.12 18 3.26
17 3.12 4 5.17
23 3.14 22 3.42
23 3.14 10 4.67
19 3.21 7 5.38
18 3.26 6 5.15
18 3.26 19 3.21
34 3.27 33 5.49
26 3.39 27 1.07
26 3.39 23 3.14
25 3.42 25 3.79
22 3.42 9 4.46
16 3.53 25 3.79
20 3.62 8 4.59
20 3.62 21 4.51
20 3.62 22 3.42
24 4.96 19 3.21
33 5.49 34 2.77

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Spectral Data   Additional Data   Download  
Type: H,C-HSQC 700.1500244140625
Axis: 1 (H)
Axis: 2 (C)
Atom
Shift
Shift
27 1.07 17.8
34 2.77 42.1
17 3.12 69.6
23 3.14 72.1
19 3.21 73.0
18 3.26 76.3
34 3.27 42.1
26 3.39 68.4
25 3.42 66.0
22 3.42 70.8
16 3.53 75.6
20 3.62 70.3
43 3.76 55.8
25 3.79 66.0
21 4.51 100.6
24 4.96 99.5
33 5.49 78.4
29 6.11 95.5
31 6.13 96.4
39 6.89 118.0
38 6.93 114.2
41 6.93 112.1

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Spectral Data   Additional Data   Download  
Type: H,C-HMBC 700.1500244140625
Axis: 1 (H)
Axis: 2 (C)
Atom
Shift
Atom
Shift
27 1.07 26 68.4
27 1.07 23 72.1
34 2.77 36 197.0
34 2.77 37 131.0
34 2.77 32 103.3
17 3.12 25 66.0
23 3.14 27 17.8
23 3.14 26 68.4
23 3.14 22 70.8
19 3.21 24 99.5
19 3.21 18 76.3
34 3.27 36 197.0
34 3.27 37 131.0
26 3.39 27 17.8
26 3.39 22 70.8
26 3.39 23 72.1
25 3.42 21 100.6
25 3.42 16 75.6
16 3.53 17 69.6
16 3.53 25 66.0
16 3.53 18 76.3
16 3.53 24 99.5
20 3.62 22 70.8
20 3.62 23 72.1
20 3.62 16 75.6
43 3.76 42 148.0
25 3.79 21 100.6
25 3.79 17 69.6
25 3.79 16 75.6
9 4.46 20 70.3
9 4.46 22 70.8
21 4.51 25 66.0
21 4.51 26 68.4
21 4.51 22 70.8
8 4.59 21 100.6
8 4.59 20 70.3
10 4.67 26 68.4
10 4.67 23 72.1
24 4.96 28 165.2
24 4.96 16 75.6
Axis: 1 (H)
Axis: 2 (C)
Atom
Shift
Atom
Shift
6 5.15 19 73.0
6 5.15 18 76.3
4 5.17 16 75.6
4 5.17 17 69.6
7 5.38 24 99.5
7 5.38 18 76.3
7 5.38 19 73.0
33 5.49 38 114.2
33 5.49 39 118.0
33 5.49 37 131.0
33 5.49 36 197.0
33 5.49 34 42.1
33 5.49 30 162.5
29 6.11 28 165.2
29 6.11 30 162.5
29 6.11 31 96.4
29 6.11 32 103.3
29 6.11 36 197.0
31 6.13 28 165.2
31 6.13 35 163.0
31 6.13 29 95.5
31 6.13 32 103.3
39 6.89 42 148.0
39 6.89 38 114.2
39 6.89 33 78.4
41 6.93 40 146.5
38 6.93 42 148.0
38 6.93 37 131.0
38 6.93 39 118.0
38 6.93 33 78.4
15 9.08 42 148.0
15 9.08 40 146.5
15 9.08 38 114.2
12 12.01 35 163.0
12 12.01 32 103.3
12 12.01 36 197.0

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Spectral Data   Additional Data   Download  
Type: H,H-NOESY 700.1500244140625
Axis: 1 (H)
Axis: 2 (H)
Atom
Shift
Atom
Shift
34 2.77 34 3.27
17 3.12 4 5.17
19 3.21 7 5.38
18 3.26 7 5.38
18 3.26 4 5.17
34 3.27 38 6.93
25 3.42 25 3.79
20 3.62 8 4.59
43 3.76 41 6.93
24 4.96 31 6.13
24 4.96 29 6.11
33 5.49 38 6.93
33 5.49 39 6.89
31 6.13 12 12.01
38 6.93 15 9.08

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Spectral Data   Additional Data   Download  
Type: APT 175.0
Atom
Mult.(coupling const.)
Meas.
Shift
1' S 131.0
1'' D 99.5
1'' D 95.5
1''' D 100.6
2 D 78.4
2' D 114.2
2'' D 73.0
2''' D 70.3
3 T 42.1
3' S 146.5
3'' D 76.3
3''' D 70.8
4 S 197.0
4' S 148.0
4'' D 69.6
4''' D 72.1
5 S 163.0
5' D 112.1
5'' D 75.6
5''' D 68.4
6 D 96.4
6' D 118.0
6'' T 66.0
6''' Q 17.8
7 S 165.2
7' Q 55.8
9 S 162.5
10 S 103.3

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