Record Information |
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Version | 1.0 |
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Created at | 2021-06-19 19:43:04 UTC |
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Updated at | 2021-06-29 23:53:49 UTC |
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NP-MRD ID | NP0027604 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | desmethylxanthohumol B |
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Provided By | JEOL Database |
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Description | desmethylxanthohumol B is found in Humulus lupulus. It was first documented in 2004 (Chadwick, L. R., et al.). |
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Structure | [H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)C2=C(O[H])C([H])=C3OC(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C3=C2O[H])C([H])=C1[H] InChI=1S/C20H20O6/c1-20(2)17(24)9-13-16(26-20)10-15(23)18(19(13)25)14(22)8-5-11-3-6-12(21)7-4-11/h3-8,10,17,21,23-25H,9H2,1-2H3/b8-5+/t17-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H20O6 |
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Average Mass | 356.3740 Da |
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Monoisotopic Mass | 356.12599 Da |
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IUPAC Name | (2E)-3-(4-hydroxyphenyl)-1-[(3R)-3,5,7-trihydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl]prop-2-en-1-one |
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Traditional Name | (2E)-3-(4-hydroxyphenyl)-1-[(3R)-3,5,7-trihydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl]prop-2-en-1-one |
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CAS Registry Number | Not Available |
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SMILES | [H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)C2=C(O[H])C([H])=C3OC(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C3=C2O[H])C([H])=C1[H] |
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InChI Identifier | InChI=1S/C20H20O6/c1-20(2)17(24)9-13-16(26-20)10-15(23)18(19(13)25)14(22)8-5-11-3-6-12(21)7-4-11/h3-8,10,17,21,23-25H,9H2,1-2H3/b8-5+/t17-/m1/s1 |
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InChI Key | SVMUHLDNXDJLEN-ZGRWHYIRSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 360 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 360 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Species Name | Source | Reference |
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Humulus lupulus | JEOL database | - Chadwick, L. R., et al, J. Nat. Prod. 67, 2024 (2004)
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Chemical Taxonomy |
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Classification | Not classified |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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