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This molecule without stereoconfiguration: This molecule with other stereoconfigurations:
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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
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Chemical formula | C28H34O15 |
Molecular weight | 610.562 |
Number of double bond equivalents (DBEs) | 12.0 |
Number of all rings, size of smallest set of smallest rings | 6, 5 |
Canonical name(s) |
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CAS-Number |
520-26-3
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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)
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Molecule keywords | |
DOI | |
13C Spectrum | 60003725
Rating: 9 (9: 9: nmrshiftdb2 quality check: accept/reliability: excellent (admin)) |
Type | 13C |
Measurement conditions
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Temperature [K] | 298 |
Solvent | Dimethylsulphoxide-D6 (DMSO-D6, C2D6SO) |
Field Strength [MHz] | 100.0 |
Assignment Method | HSQC, 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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Additional comments | |
nmrshiftdb2 quality report |
Download
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Additional information |
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Spectrum categories | |
Type: 13C Double click to get resizeable window!
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Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0
| Prediction 1 hose_lotusv7 |
16
|
D |
75.60 |
| 75.7 | 75.7 |
17
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D |
70.25 |
| 69.9 | 70.0 |
18
|
D |
76.40 |
| 76.6 | 76.6 |
19
|
D |
73.10 |
| 73.3 | 73.7 |
20
|
D |
70.53 |
| 70.6 | 70.36 |
21
|
D |
99.90 |
| 99.8 | 100.29 |
22
|
D |
70.57 |
| 71.1 | 70.69 |
23
|
D |
72.16 |
| 72.5 | 72.5 |
24
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D |
100.15 |
| 100.9 | 100.9 |
25
|
T |
66.20 |
| 66.4 | 66.4 |
26
|
D |
68.43 |
| 68.7 | 68.32 |
27
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Q |
17.80 |
| 18.2 | 18.2 |
28
|
S |
165.20 |
| 163.3 | 163.3 |
29
|
D |
95.80 |
| 95.9 | 95.9 |
30
|
S |
162.50 |
| 162.8 | 162.8 |
31
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D |
96.70 |
| 96.8 | 96.8 |
32
|
S |
103.50 |
| 103.6 | 103.6 |
33
|
D |
78.40 |
| 78.8 | 78.8 |
34
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T |
42.00 |
| 42.3 | 42.3 |
35
|
S |
163.00 |
| 165.4 | 165.4 |
36
|
S |
196.70 |
| 197.4 | 197.4 |
37
|
S |
131.20 |
| 131.0 | 131.0 |
38
|
D |
114.30 |
| 114.2 | 114.2 |
39
|
D |
117.80 |
| 118.0 | 118.0 |
40
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S |
146.45 |
| 146.1 | 146.1 |
41
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D |
112.25 |
| 112.0 | 112.0 |
42
|
S |
147.90 |
| 148.0 | 148.0 |
43
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Q |
55.50 |
| 56.0 | 55.55 |
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Double click upper part to get resizeable window!
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Type: 13C Double click to get resizeable window!
|
|
Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0
| Prediction 1 acd_lotusv7 |
16
|
D |
75.70 |
| 75.7 | 75.6 |
17
|
D |
70.00 |
| 69.9 | 70.25 |
18
|
D |
76.60 |
| 76.6 | 76.4 |
19
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D |
73.70 |
| 73.3 | 73.1 |
20
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D |
70.36 |
| 70.6 | 70.53 |
21
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D |
100.29 |
| 99.8 | 99.9 |
22
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D |
70.69 |
| 71.1 | 70.57 |
23
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D |
72.50 |
| 72.5 | 72.16 |
24
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D |
100.90 |
| 100.9 | 100.15 |
25
|
T |
66.40 |
| 66.4 | 66.2 |
26
|
D |
68.32 |
| 68.7 | 68.43 |
27
|
Q |
18.20 |
| 18.2 | 17.8 |
28
|
S |
163.30 |
| 163.3 | 165.2 |
29
|
D |
95.90 |
| 95.9 | 95.8 |
30
|
S |
162.80 |
| 162.8 | 162.5 |
31
|
D |
96.80 |
| 96.8 | 96.7 |
32
|
S |
103.60 |
| 103.6 | 103.5 |
33
|
D |
78.80 |
| 78.8 | 78.4 |
34
|
T |
42.30 |
| 42.3 | 42.0 |
35
|
S |
165.40 |
| 165.4 | 163.0 |
36
|
S |
197.40 |
| 197.4 | 196.7 |
37
|
S |
131.00 |
| 131.0 | 131.2 |
38
|
D |
114.20 |
| 114.2 | 114.3 |
39
|
D |
118.00 |
| 118.0 | 117.8 |
40
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S |
146.10 |
| 146.1 | 146.45 |
41
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D |
112.00 |
| 112.0 | 112.25 |
42
|
S |
148.00 |
| 148.0 | 147.9 |
43
|
Q |
55.55 |
| 56.0 | 55.5 |
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Double click upper part to get resizeable window!
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