| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-09 20:39:15 UTC |
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| Updated at | 2022-09-09 20:39:16 UTC |
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| NP-MRD ID | NP0290117 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | methyl (2e)-2-methoxy-4-[(1r,2r,3s,4r)-3-(3-methoxy-3-oxopropanoyl)-2,4-diphenylcyclobutyl]-4-oxobut-2-enoate |
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| Description | methyl (2e)-2-methoxy-4-[(1r,2r,3s,4r)-3-(3-methoxy-3-oxopropanoyl)-2,4-diphenylcyclobutyl]-4-oxobut-2-enoate is found in Miliusa balansae. |
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| Structure | COC(=O)CC(=O)[C@H]1[C@H]([C@@H]([C@@H]1C1=CC=CC=C1)C(=O)\C=C(\OC)C(=O)OC)C1=CC=CC=C1 InChI=1S/C26H26O7/c1-31-20(26(30)33-3)14-18(27)24-22(16-10-6-4-7-11-16)25(19(28)15-21(29)32-2)23(24)17-12-8-5-9-13-17/h4-14,22-25H,15H2,1-3H3/b20-14+/t22-,23-,24-,25-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C26H26O7 |
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| Average Mass | 450.4870 Da |
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| Monoisotopic Mass | 450.16785 Da |
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| IUPAC Name | methyl (2E)-2-methoxy-4-[(1R,2R,3S,4R)-3-(3-methoxy-3-oxopropanoyl)-2,4-diphenylcyclobutyl]-4-oxobut-2-enoate |
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| Traditional Name | methyl (2E)-2-methoxy-4-[(1R,2R,3S,4R)-3-(3-methoxy-3-oxopropanoyl)-2,4-diphenylcyclobutyl]-4-oxobut-2-enoate |
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| CAS Registry Number | Not Available |
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| SMILES | COC(=O)CC(=O)[C@H]1[C@H]([C@@H]([C@@H]1C1=CC=CC=C1)C(=O)\C=C(\OC)C(=O)OC)C1=CC=CC=C1 |
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| InChI Identifier | InChI=1S/C26H26O7/c1-31-20(26(30)33-3)14-18(27)24-22(16-10-6-4-7-11-16)25(19(28)15-21(29)32-2)23(24)17-12-8-5-9-13-17/h4-14,22-25H,15H2,1-3H3/b20-14+/t22-,23-,24-,25-/m0/s1 |
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| InChI Key | GZHZRBVCZQHZBZ-PJVILYAYSA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | |
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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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