| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 15:07:46 UTC |
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| Updated at | 2022-09-12 15:07:46 UTC |
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| NP-MRD ID | NP0330097 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 5,8,8'-trihydroxy-6,6'-dimethyl-[2,2'-binaphthalene]-1,1',4,4'-tetrone |
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| Description | 5,8,8'-Trihydroxy-6,6'-dimethyl-1H,1'H,4H,4'H-[2,2'-binaphthalene]-1,1',4,4'-tetrone belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone). 5,8,8'-trihydroxy-6,6'-dimethyl-[2,2'-binaphthalene]-1,1',4,4'-tetrone is found in Euclea natalensis. 5,8,8'-Trihydroxy-6,6'-dimethyl-1H,1'H,4H,4'H-[2,2'-binaphthalene]-1,1',4,4'-tetrone is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | CC1=CC(O)=C2C(=O)C(=CC(=O)C2=C1)C1=CC(=O)C2=C(O)C(C)=CC(O)=C2C1=O InChI=1S/C22H14O7/c1-8-3-12-13(23)6-10(21(28)17(12)14(24)4-8)11-7-16(26)18-19(22(11)29)15(25)5-9(2)20(18)27/h3-7,24-25,27H,1-2H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C22H14O7 |
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| Average Mass | 390.3470 Da |
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| Monoisotopic Mass | 390.07395 Da |
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| IUPAC Name | 5,8-dihydroxy-2-(8-hydroxy-6-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-6-methyl-1,4-dihydronaphthalene-1,4-dione |
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| Traditional Name | 5,8-dihydroxy-2-(8-hydroxy-6-methyl-1,4-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione |
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| CAS Registry Number | Not Available |
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| SMILES | CC1=CC(O)=C2C(=O)C(=CC(=O)C2=C1)C1=CC(=O)C2=C(O)C(C)=CC(O)=C2C1=O |
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| InChI Identifier | InChI=1S/C22H14O7/c1-8-3-12-13(23)6-10(21(28)17(12)14(24)4-8)11-7-16(26)18-19(22(11)29)15(25)5-9(2)20(18)27/h3-7,24-25,27H,1-2H3 |
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| InChI Key | UOTWSTLMHUUABT-UHFFFAOYSA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | 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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| Description | Belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone). |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Naphthalenes |
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| Sub Class | Naphthoquinones |
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| Direct Parent | Naphthoquinones |
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| Alternative Parents | |
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| Substituents | - Naphthoquinone
- Aryl ketone
- Quinone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Vinylogous acid
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homopolycyclic compound
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| Molecular Framework | Aromatic homopolycyclic compounds |
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| External Descriptors | Not Available |
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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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