Record Information |
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Version | 1.0 |
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Created at | 2023-10-31 20:21:46 UTC |
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Updated at | 2024-05-09 07:36:37 UTC |
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NP-MRD ID | NP0332070 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Polyneurine L |
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Description | Not Available |
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Structure | [H][C@]12CN(C[C@](O)(CC)C1)CCC1=C(NC3=C1C=CC=C3)[C@@](O)(C2)C(=O)OC InChI=1S/C21H28N2O4/c1-3-20(25)10-14-11-21(26,19(24)27-2)18-16(8-9-23(12-14)13-20)15-6-4-5-7-17(15)22-18/h4-7,14,22,25-26H,3,8-13H2,1-2H3/t14-,20-,21-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C21H28N2O4 |
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Average Mass | 372.4650 Da |
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Monoisotopic Mass | 372.20491 Da |
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IUPAC Name | methyl (13S,15S,17S)-17-ethyl-13,17-dihydroxy-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5(10),6,8-tetraene-13-carboxylate |
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Traditional Name | methyl (13S,15S,17S)-17-ethyl-13,17-dihydroxy-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5(10),6,8-tetraene-13-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@]12CN(C[C@](O)(CC)C1)CCC1=C(NC3=C1C=CC=C3)[C@@](O)(C2)C(=O)OC |
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InChI Identifier | InChI=1S/C21H28N2O4/c1-3-20(25)10-14-11-21(26,19(24)27-2)18-16(8-9-23(12-14)13-20)15-6-4-5-7-17(15)22-18/h4-7,14,22,25-26H,3,8-13H2,1-2H3/t14-,20-,21-/m0/s1 |
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InChI Key | MHTCALRSIMDKOM-WVFSVQOHSA-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 | 2024-05-04 | 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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