Record Information |
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Version | 2.0 |
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Created at | 2022-11-17 19:03:30 UTC |
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Updated at | 2024-09-03 04:14:46 UTC |
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NP-MRD ID | NP0331157 |
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Natural Product DOI | https://doi.org/10.57994/0032 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | seco-Shornephine A methyl ester |
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Description | Not Available |
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Structure | COC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H](O)CC1=CC=CC=C1 InChI=1S/C21H22N2O4/c1-27-21(26)18(12-15-13-22-17-10-6-5-9-16(15)17)23-20(25)19(24)11-14-7-3-2-4-8-14/h2-10,13,18-19,22,24H,11-12H2,1H3,(H,23,25)/t18-,19-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C21H22N2O4 |
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Average Mass | 366.4170 Da |
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Monoisotopic Mass | 366.15796 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H](O)CC1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C21H22N2O4/c1-27-21(26)18(12-15-13-22-17-10-6-5-9-16(15)17)23-20(25)19(24)11-14-7-3-2-4-8-14/h2-10,13,18-19,22,24H,11-12H2,1H3,(H,23,25)/t18-,19-/m0/s1 |
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InChI Key | NJKCWSKWIMHDBW-OALUTQOASA-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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COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | z.khalil@uq.edu.au | Not Available | Not Available | 2022-11-17 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental) | z.khalil@uq.edu.au | Not Available | Not Available | 2022-11-17 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | z.khalil@uq.edu.au | Not Available | Not Available | 2022-11-17 | View Spectrum | ROESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | z.khalil@uq.edu.au | Not Available | Not Available | 2022-11-17 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental) | z.khalil@uq.edu.au | Not Available | Not Available | 2022-11-17 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | z.khalil@uq.edu.au | Not Available | Not Available | 2022-11-17 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental) | z.khalil@uq.edu.au | Not Available | Not Available | 2022-11-17 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental) | z.khalil@uq.edu.au | Not Available | Not Available | 2022-11-17 | View Spectrum |
| Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Not Available |
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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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