Record Information |
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Version | 2.0 |
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Created at | 2022-06-29 19:43:56 UTC |
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Updated at | 2022-06-29 19:43:56 UTC |
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NP-MRD ID | NP0139206 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Floribundone 1 |
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Description | Floribundone 1 belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. Floribundone 1 is found in Senna corymbosa, Senna floribunda, Senna multiglandulosa, Senna septemtrionalis, Senna sophera and Senna tora. Floribundone 1 is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC(O)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C1C1=C(O)C2=C(C=C1OC)C(=O)C1=CC(C)=CC(O)=C1C2=O InChI=1S/C32H22O10/c1-11-5-13-21(16(33)7-11)30(38)23-15(28(13)36)9-19(41-3)26(32(23)40)25-20(42-4)10-18(35)24-27(25)29(37)14-6-12(2)8-17(34)22(14)31(24)39/h5-10,33-35,40H,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C32H22O10 |
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Average Mass | 566.5180 Da |
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Monoisotopic Mass | 566.12130 Da |
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IUPAC Name | 1-(1,8-dihydroxy-3-methoxy-6-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl)-4,5-dihydroxy-2-methoxy-7-methyl-9,10-dihydroanthracene-9,10-dione |
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Traditional Name | 1-(1,8-dihydroxy-3-methoxy-6-methyl-9,10-dioxoanthracen-2-yl)-4,5-dihydroxy-2-methoxy-7-methylanthracene-9,10-dione |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(O)=C2C(=O)C3=C(O)C=C(C)C=C3C(=O)C2=C1C1=C(O)C2=C(C=C1OC)C(=O)C1=CC(C)=CC(O)=C1C2=O |
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InChI Identifier | InChI=1S/C32H22O10/c1-11-5-13-21(16(33)7-11)30(38)23-15(28(13)36)9-19(41-3)26(32(23)40)25-20(42-4)10-18(35)24-27(25)29(37)14-6-12(2)8-17(34)22(14)31(24)39/h5-10,33-35,40H,1-4H3 |
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InChI Key | BJHQTGSKKZLDSE-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 anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Anthracenes |
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Sub Class | Anthraquinones |
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Direct Parent | Anthraquinones |
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Alternative Parents | |
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Substituents | - 9,10-anthraquinone
- Anthraquinone
- Anisole
- Aryl ketone
- Phenol ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Vinylogous acid
- Ketone
- Ether
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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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