Record Information |
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Version | 1.0 |
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Created at | 2024-05-01 21:07:07 UTC |
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Updated at | 2024-05-03 00:10:45 UTC |
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NP-MRD ID | NP0332887 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Asperustin B |
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Description | Not Available |
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Structure | [H][C@]12O[C@@H](C[C@@]1([H])C1=C(OC)C3=C(OC4=CC=C(Cl)C(OC)=C4C3=O)C=C1O2)OC(C)=O InChI=1S/C21H17ClO8/c1-8(23)27-14-6-9-15-12(29-21(9)30-14)7-13-17(20(15)26-3)18(24)16-11(28-13)5-4-10(22)19(16)25-2/h4-5,7,9,14,21H,6H2,1-3H3/t9-,14-,21-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C21H17ClO8 |
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Average Mass | 432.8100 Da |
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Monoisotopic Mass | 432.06120 Da |
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IUPAC Name | (4S,6R,8S)-17-chloro-2,18-dimethoxy-20-oxo-7,9,13-trioxapentacyclo[10.8.0.0^{3,10}.0^{4,8}.0^{14,19}]icosa-1(12),2,10,14,16,18-hexaen-6-yl acetate |
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Traditional Name | (4S,6R,8S)-17-chloro-2,18-dimethoxy-20-oxo-7,9,13-trioxapentacyclo[10.8.0.0^{3,10}.0^{4,8}.0^{14,19}]icosa-1(12),2,10,14,16,18-hexaen-6-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@]12O[C@@H](C[C@@]1([H])C1=C(OC)C3=C(OC4=CC=C(Cl)C(OC)=C4C3=O)C=C1O2)OC(C)=O |
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InChI Identifier | InChI=1S/C21H17ClO8/c1-8(23)27-14-6-9-15-12(29-21(9)30-14)7-13-17(20(15)26-3)18(24)16-11(28-13)5-4-10(22)19(16)25-2/h4-5,7,9,14,21H,6H2,1-3H3/t9-,14-,21-/m0/s1 |
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InChI Key | DYKVRXLGCJCZCP-RMIDZRHBSA-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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NOESY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | ruanhl@hust.edu.cn | Huazhong University of Science and Technology | Han-Li Ruan | 2024-05-01 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | ruanhl@hust.edu.cn | Huazhong University of Science and Technology | Han-Li Ruan | 2024-05-01 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | ruanhl@hust.edu.cn | Huazhong University of Science and Technology | Han-Li Ruan | 2024-05-01 | View Spectrum | 1D_DEPT NMR | 13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental) | ruanhl@hust.edu.cn | Huazhong University of Science and Technology | Han-Li Ruan | 2024-05-01 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | ruanhl@hust.edu.cn | Huazhong University of Science and Technology | Han-Li Ruan | 2024-05-01 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental) | ruanhl@hust.edu.cn | Huazhong University of Science and Technology | Han-Li Ruan | 2024-05-01 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental) | ruanhl@hust.edu.cn | Huazhong University of Science and Technology | Han-Li Ruan | 2024-05-01 | 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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