| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-04 21:53:18 UTC |
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| Updated at | 2022-09-04 21:53:19 UTC |
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| NP-MRD ID | NP0202633 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1s,2r,3r)-1,2,6,7-tetrahydroxy-3-methyl-1h,2h,3h-cyclohexa[a]fluorene-4,11-dione |
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| Description | (3S,4R,5R)-3,4,9,12-tetrahydroxy-5-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]Heptadeca-1,7,9,11(16),12,14-hexaene-6,17-dione belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene. Based on a literature review very few articles have been published on (3S,4R,5R)-3,4,9,12-tetrahydroxy-5-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]Heptadeca-1,7,9,11(16),12,14-hexaene-6,17-dione. |
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| Structure | C[C@@H]1[C@@H](O)[C@@H](O)C2=C3C(=O)C4=CC=CC(O)=C4C3=C(O)C=C2C1=O InChI=1S/C18H14O6/c1-6-15(21)8-5-10(20)13-11-7(3-2-4-9(11)19)17(23)14(13)12(8)18(24)16(6)22/h2-6,16,18-20,22,24H,1H3/t6-,16+,18-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C18H14O6 |
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| Average Mass | 326.3040 Da |
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| Monoisotopic Mass | 326.07904 Da |
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| IUPAC Name | (1S,2R,3R)-1,2,6,7-tetrahydroxy-3-methyl-1H,2H,3H,4H,11H-cyclohexa[a]fluorene-4,11-dione |
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| Traditional Name | (1S,2R,3R)-1,2,6,7-tetrahydroxy-3-methyl-1H,2H,3H-cyclohexa[a]fluorene-4,11-dione |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@@H]1[C@@H](O)[C@@H](O)C2=C3C(=O)C4=CC=CC(O)=C4C3=C(O)C=C2C1=O |
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| InChI Identifier | InChI=1S/C18H14O6/c1-6-15(21)8-5-10(20)13-11-7(3-2-4-9(11)19)17(23)14(13)12(8)18(24)16(6)22/h2-6,16,18-20,22,24H,1H3/t6-,16+,18-/m0/s1 |
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| InChI Key | PLKATXVLQJQTSA-SKCGUZDUSA-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 | Not Available |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Fluorenes |
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| Sub Class | Not Available |
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| Direct Parent | Fluorenes |
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| Alternative Parents | |
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| Substituents | - Fluorene
- Tetralin
- Aryl alkyl ketone
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Secondary alcohol
- Ketone
- 1,2-diol
- Polyol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- 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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