| Record Information |
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| Version | 2.0 |
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| Created at | 2021-01-05 23:22:04 UTC |
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| Updated at | 2021-07-15 17:16:23 UTC |
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| NP-MRD ID | NP0014107 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 14-hydroxy-cyclopeptine |
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| Provided By | NPAtlas |
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| Description | 14-hydroxy-cyclopeptine is found in Aspergillus. 14-hydroxy-cyclopeptine was first documented in 2016 (PMID: 25906695). Based on a literature review very few articles have been published on 4-Hydroxycyclopeptin. |
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| Structure | [H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N(C(=O)C2=C([H])C([H])=C([H])C([H])=C2N([H])C1=O)C([H])([H])[H] InChI=1S/C17H16N2O3/c1-19-15(10-11-6-8-12(20)9-7-11)16(21)18-14-5-3-2-4-13(14)17(19)22/h2-9,15,20H,10H2,1H3,(H,18,21)/t15-/m0/s1 |
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| Synonyms | | Value | Source |
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| 14-Hydroxy-cyclopeptine | MeSH |
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| Chemical Formula | C17H16N2O3 |
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| Average Mass | 296.3260 Da |
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| Monoisotopic Mass | 296.11609 Da |
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| IUPAC Name | (3S)-3-[(4-hydroxyphenyl)methyl]-4-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione |
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| Traditional Name | (3S)-3-[(4-hydroxyphenyl)methyl]-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione |
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| CAS Registry Number | Not Available |
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| SMILES | CN1[C@@H](CC2=CC=C(O)C=C2)C(=O)NC2=CC=CC=C2C1=O |
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| InChI Identifier | InChI=1S/C17H16N2O3/c1-19-15(10-11-6-8-12(20)9-7-11)16(21)18-14-5-3-2-4-13(14)17(19)22/h2-9,15,20H,10H2,1H3,(H,18,21)/t15-/m0/s1 |
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| InChI Key | SNAVUESMLHTSHM-HNNXBMFYSA-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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