Record Information |
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Version | 1.0 |
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Created at | 2023-10-31 20:09:39 UTC |
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Updated at | 2024-04-19 09:59:01 UTC |
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NP-MRD ID | NP0332060 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Polyneurine F |
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Description | Not Available |
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Structure | [H][C@@]12C[C@]([H])(CCO)[C@]3([H])N(CCC4=C(NC5=CC=CC=C45)[C@@]3(C1)C(=O)OC)C2=O InChI=1S/C21H24N2O4/c1-27-20(26)21-11-13-10-12(7-9-24)18(21)23(19(13)25)8-6-15-14-4-2-3-5-16(14)22-17(15)21/h2-5,12-13,18,22,24H,6-11H2,1H3/t12-,13+,18-,21+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C21H24N2O4 |
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Average Mass | 368.4330 Da |
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Monoisotopic Mass | 368.17361 Da |
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IUPAC Name | methyl (1S,15R,17R,18S)-17-(2-hydroxyethyl)-14-oxo-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraene-1-carboxylate |
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Traditional Name | methyl (1S,15R,17R,18S)-17-(2-hydroxyethyl)-14-oxo-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraene-1-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@]12C[C@]([H])(CCO)[C@]3([H])N(CCC4=C(NC5=CC=CC=C45)[C@@]3(C1)C(=O)OC)C2=O |
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InChI Identifier | InChI=1S/C21H24N2O4/c1-27-20(26)21-11-13-10-12(7-9-24)18(21)23(19(13)25)8-6-15-14-4-2-3-5-16(14)22-17(15)21/h2-5,12-13,18,22,24H,6-11H2,1H3/t12-,13+,18-,21+/m0/s1 |
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InChI Key | DKGLPIQQXIWSLC-BRRGDZDMSA-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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HMBC NMR | [1H, 13C] NMR Spectrum (2D, 100 MHz, CDCL3, experimental) | yylow@um.edu.my | Department of Chemistry, Faculty of Science, Universiti Malaya | Yun-Yee Low | 2023-10-31 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 100 MHz, CDCL3, experimental) | yylow@um.edu.my | Department of Chemistry, Faculty of Science, Universiti Malaya | Yun-Yee Low | 2023-10-31 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 396 MHz, CDCL3, experimental) | yylow@um.edu.my | Department of Chemistry, Faculty of Science, Universiti Malaya | Yun-Yee Low | 2023-10-31 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 100 MHz, CDCL3, experimental) | yylow@um.edu.my | Department of Chemistry, Faculty of Science, Universiti Malaya | Yun-Yee Low | 2023-10-31 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 396 MHz, CDCL3, experimental) | yylow@um.edu.my | Department of Chemistry, Faculty of Science, Universiti Malaya | Yun-Yee Low | 2023-10-31 | View Spectrum | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 396 MHz, CDCL3, experimental) | yylow@um.edu.my | Department of Chemistry, Faculty of Science, Universiti Malaya | Yun-Yee Low | 2023-10-31 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 100 MHz, CDCL3, experimental) | yylow@um.edu.my | Department of Chemistry, Faculty of Science, Universiti Malaya | Yun-Yee Low | 2023-10-31 | 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 | 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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