Record Information |
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Version | 1.0 |
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Created at | 2021-01-06 08:26:14 UTC |
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Updated at | 2021-07-15 17:41:30 UTC |
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NP-MRD ID | NP0023343 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | XR-333 |
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Provided By | NPAtlas |
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Description | XR-333 is found in Streptomyces sp. It was first documented in 1996 (PMID: 8968395). Based on a literature review very few articles have been published on XR-333. |
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Structure | [H]\C(C1=C([H])C([H])=C([H])C([H])=C1[H])=C1\N(C(=O)\C(=C(/[H])C2=C([H])C([H])=C(OC([H])([H])[H])C([H])=C2[H])N(C1=O)C([H])([H])[H])C([H])([H])[H] InChI=1S/C21H20N2O3/c1-22-18(13-15-7-5-4-6-8-15)20(24)23(2)19(21(22)25)14-16-9-11-17(26-3)12-10-16/h4-14H,1-3H3/b18-13-,19-14- |
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Synonyms | Not Available |
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Chemical Formula | C21H20N2O3 |
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Average Mass | 348.4020 Da |
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Monoisotopic Mass | 348.14739 Da |
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IUPAC Name | (3Z,6Z)-3-[(4-methoxyphenyl)methylidene]-1,4-dimethyl-6-(phenylmethylidene)piperazine-2,5-dione |
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Traditional Name | (3Z,6Z)-3-[(4-methoxyphenyl)methylidene]-1,4-dimethyl-6-(phenylmethylidene)piperazine-2,5-dione |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C(\C=C2/N(C)C(=O)\C(=C\C3=CC=CC=C3)N(C)C2=O)C=C1 |
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InChI Identifier | InChI=1S/C21H20N2O3/c1-22-18(13-15-7-5-4-6-8-15)20(24)23(2)19(21(22)25)14-16-9-11-17(26-3)12-10-16/h4-14H,1-3H3/b18-13-,19-14- |
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InChI Key | YDPQVSQFKWECNM-SXQSXHJWSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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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