Record Information |
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Version | 1.0 |
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Created at | 2023-10-31 20:06:10 UTC |
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Updated at | 2024-05-11 13:24:22 UTC |
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NP-MRD ID | NP0332058 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Polyneurine H |
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Description | Not Available |
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Structure | [H][C@]12CN3CC[C@]4(O)C5=CC=CC=C5N=C4[C@@](C1)(C(=O)OC)[C@]3([H])[C@]([H])(C2)[C@@H](C)O InChI=1S/C21H26N2O4/c1-12(24)14-9-13-10-20(19(25)27-2)17(14)23(11-13)8-7-21(26)15-5-3-4-6-16(15)22-18(20)21/h3-6,12-14,17,24,26H,7-11H2,1-2H3/t12-,13-,14-,17+,20+,21+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C21H26N2O4 |
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Average Mass | 370.4490 Da |
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Monoisotopic Mass | 370.18926 Da |
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IUPAC Name | methyl (1S,10S,15R,17S,18S)-10-hydroxy-17-[(1R)-1-hydroxyethyl]-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2,4,6,8-tetraene-1-carboxylate |
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Traditional Name | methyl (1S,10S,15R,17S,18S)-10-hydroxy-17-[(1R)-1-hydroxyethyl]-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2,4,6,8-tetraene-1-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@]12CN3CC[C@]4(O)C5=CC=CC=C5N=C4[C@@](C1)(C(=O)OC)[C@]3([H])[C@]([H])(C2)[C@@H](C)O |
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InChI Identifier | InChI=1S/C21H26N2O4/c1-12(24)14-9-13-10-20(19(25)27-2)17(14)23(11-13)8-7-21(26)15-5-3-4-6-16(15)22-18(20)21/h3-6,12-14,17,24,26H,7-11H2,1-2H3/t12-,13-,14-,17+,20+,21+/m1/s1 |
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InChI Key | BPKMKKDJAWRIOB-LYZQFKNMSA-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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1D_DEPT NMR | 13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental) | yylow@um.edu.my | Department of Chemistry, Faculty of Science, Universiti Malaya | Yun-Yee Low | 2024-05-11 | View Spectrum | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | yylow@um.edu.my | Department of Chemistry, Faculty of Science, Universiti Malaya | Yun-Yee Low | 2023-10-31 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 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, 600 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, 600 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, 151 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, 600 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 | |
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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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