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Details
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Molecule | 60005037 |
Chemical name(s) | 3,4',5,7-tetrahydroxyflavone; kaempferol; kempferol
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Chemical formula | C15H10O6 |
Molecular weight | 286.237 |
Number of double bond equivalents (DBEs) | 11.0 |
Number of all rings, size of smallest set of smallest rings | 4, 3 |
Canonical name(s) |
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CAS-Number |
520-18-3
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Additional information |
wikidata;
Links from Unichem: BindingDB;Guide to Pharmacology;MedChemExpress;Brenda;Brenda;EPA (Environmental Protection Agency) CompTox Dashboard;LipidMaps;ZINC;MolPort;SureChEMBL;Nikkaji;PubChem Compounds;Probes And Drugs;PubChe... (truncated)
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Molecule keywords | |
DOI | |
13C Spectrum | 60006130
Rating: 10 (10: 10: nmrshiftdb2 quality check: accept/reliability: excellent (admin)) |
Type | 13C |
Measurement conditions
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Temperature [K] | 298 |
Solvent | Methanol-D4 (CD3OD) |
Field Strength [MHz] | 37.5 |
Assignment Method | 1H, H,H-COSY, H,H-NOESY, H,C-HMQC, H,C-HMBC, DEPTQ, 1H, 13C, 1H, H,H-COSY |
Literature |
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Additional comments | in-house database |
nmrshiftdb2 quality report |
Download
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Additional information |
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Spectrum categories | |
Type: 1H 500.0 Double click to get resizeable window!
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Atom |
Mult.(coupling const.) |
Meas. Shift |
1-H
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3-H
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6.95 |
4-H
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8.04 |
5-H
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6.95 |
6-H
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8.04 |
10-H
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14-H
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15-H
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6.28 |
17-H
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18-H
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6.52 |
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Type: 13C Double click to get resizeable window!
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Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0
| Prediction 1 hose_lotusv7 |
2
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S |
159.63 |
| 160.1 | 160.12 |
3
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D |
115.67 |
| 116.3 | 116.3 |
4
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D |
129.77 |
| 125.9 | 130.4 |
5
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D |
115.67 |
| 116.3 | 116.3 |
6
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D |
129.77 |
| 125.9 | 130.4 |
7
|
S |
122.27 |
| 123.3 | 123.4 |
8
|
S |
146.80 |
| 146.8 | 146.6 |
9
|
S |
136.15 |
| 136.6 | 136.6 |
11
|
S |
176.30 |
| 176.6 | 175.26 |
12
|
S |
103.35 |
| 104.1 | 105.34 |
13
|
S |
161.20 |
| 162.3 | 161.85 |
15
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D |
98.60 |
| 99.2 | 99.18 |
16
|
S |
164.32 |
| 164.9 | 164.18 |
18
|
D |
93.73 |
| 94.4 | 94.02 |
19
|
S |
156.57 |
| 157.7 | 157.05 |
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Double click upper part to get resizeable window!
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Type: 13C Double click to get resizeable window!
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Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0
| Prediction 1 acd_lotusv7 |
2
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S |
160.12 |
| 160.1 | 159.63 |
3
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D |
116.30 |
| 116.3 | 115.67 |
4
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D |
130.40 |
| 125.9 | 129.77 |
5
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D |
116.30 |
| 116.3 | 115.67 |
6
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D |
130.40 |
| 125.9 | 129.77 |
7
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S |
123.40 |
| 123.3 | 122.27 |
8
|
S |
146.60 |
| 146.8 | 146.8 |
9
|
S |
136.60 |
| 136.6 | 136.15 |
11
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S |
175.26 |
| 176.6 | 176.3 |
12
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S |
105.34 |
| 104.1 | 103.35 |
13
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S |
161.85 |
| 162.3 | 161.2 |
15
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D |
99.18 |
| 99.2 | 98.6 |
16
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S |
164.18 |
| 164.9 | 164.32 |
18
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D |
94.02 |
| 94.4 | 93.73 |
19
|
S |
157.05 |
| 157.7 | 156.57 |
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