Record Information |
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Version | 2.0 |
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Created at | 2024-05-12 22:44:45 UTC |
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Updated at | 2024-09-03 04:21:40 UTC |
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NP-MRD ID | NP0333231 |
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Natural Product DOI | https://doi.org/10.57994/2567 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-Neobulgarone H |
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Description | (+)-Neobulgarone H was first documented in 2021 (PMID: 33534571). Based on a literature review very few articles have been published on (9R,9'R)-1,1'-dichloro-2,2',4,4'-tetrahydroxy-3,5,5'-trimethoxy-7,7'-dimethyl-9H,9'H,10H-[9,9'-bianthracene]-10,10'-dione. |
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Structure | [H][C@]1(C2=CC(C)=CC(OC)=C2C(=O)C2=C1C(Cl)=C(O)C(OC)=C2O)[C@]1([H])C2=C(C(OC)=CC(C)=C2)C(=O)C2=C1C(Cl)=C(O)C=C2O InChI=1S/C33H26Cl2O9/c1-11-6-13-19(17(8-11)42-3)29(38)23-15(36)10-16(37)27(34)24(23)21(13)22-14-7-12(2)9-18(43-4)20(14)30(39)26-25(22)28(35)32(41)33(44-5)31(26)40/h6-10,21-22,36-37,40-41H,1-5H3/t21-,22-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C33H26Cl2O9 |
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Average Mass | 637.4600 Da |
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Monoisotopic Mass | 636.09539 Da |
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IUPAC Name | (9R,9'R)-1,1'-dichloro-2,2',4,4'-tetrahydroxy-3,5,5'-trimethoxy-7,7'-dimethyl-9H,9'H,10H,10'H-[9,9'-bianthracene]-10,10'-dione |
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Traditional Name | (9R,9'R)-1,1'-dichloro-2,2',4,4'-tetrahydroxy-3,5,5'-trimethoxy-7,7'-dimethyl-9H,9'H-[9,9'-bianthracene]-10,10'-dione |
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CAS Registry Number | Not Available |
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SMILES | [H][C@]1(C2=CC(C)=CC(OC)=C2C(=O)C2=C1C(Cl)=C(O)C(OC)=C2O)[C@]1([H])C2=C(C(OC)=CC(C)=C2)C(=O)C2=C1C(Cl)=C(O)C=C2O |
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InChI Identifier | InChI=1S/C33H26Cl2O9/c1-11-6-13-19(17(8-11)42-3)29(38)23-15(36)10-16(37)27(34)24(23)21(13)22-14-7-12(2)9-18(43-4)20(14)30(39)26-25(22)28(35)32(41)33(44-5)31(26)40/h6-10,21-22,36-37,40-41H,1-5H3/t21-,22-/m0/s1 |
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InChI Key | BRVXCIMYRYFGSM-VXKWHMMOSA-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, C2D6OS, experimental) | z.khalil@uq.edu.au | Not Available | Not Available | 2024-05-12 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental) | z.khalil@uq.edu.au | Not Available | Not Available | 2024-05-12 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | z.khalil@uq.edu.au | Not Available | Not Available | 2024-05-12 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | z.khalil@uq.edu.au | Not Available | Not Available | 2024-05-12 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental) | z.khalil@uq.edu.au | Not Available | Not Available | 2024-05-12 | 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 | Species Name | Source | Reference |
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sp. CMB-MD22 | | |
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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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