Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 00:15:07 UTC |
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Updated at | 2022-09-04 00:15:07 UTC |
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NP-MRD ID | NP0184979 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (20e)-4,6,23-trichloropentacyclo[20.2.2.1¹⁰,¹⁴.1¹⁵,¹⁹.0²,⁷]octacosa-1(25),2(7),3,5,10,12,14(28),15(27),16,18,20,22(26),23-tridecaene-5,13,16,24-tetrol |
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Description | (20Z)-4,6,23-trichloropentacyclo[20.2.2.1¹⁰,¹⁴.1¹⁵,¹⁹.0²,⁷]Octacosa-1(24),2,4,6,10(28),11,13,15,17,19(27),20,22,25-tridecaene-5,13,16,24-tetrol belongs to the class of organic compounds known as halophenols. These are aromatic compounds containing benzene substituted by a hydroxyl group and a halogen atom. Based on a literature review very few articles have been published on (20Z)-4,6,23-trichloropentacyclo[20.2.2.1¹⁰,¹⁴.1¹⁵,¹⁹.0²,⁷]Octacosa-1(24),2,4,6,10(28),11,13,15,17,19(27),20,22,25-tridecaene-5,13,16,24-tetrol. |
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Structure | [H]OC1=C([H])C([H])=C2C([H])=C1C1=C([H])C(=C([H])C([H])=C1O[H])C([H])([H])C([H])([H])C1=C(C([H])=C(Cl)C(O[H])=C1Cl)C1=C([H])C([H])=C(\C([H])=C2\[H])C(Cl)=C1O[H] InChI=1S/C28H19Cl3O4/c29-22-13-19-17(26(31)28(22)35)7-2-15-4-10-24(33)21(12-15)20-11-14(3-9-23(20)32)1-5-16-6-8-18(19)27(34)25(16)30/h1,3-6,8-13,32-35H,2,7H2/b5-1- |
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Synonyms | Not Available |
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Chemical Formula | C28H19Cl3O4 |
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Average Mass | 525.8100 Da |
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Monoisotopic Mass | 524.03489 Da |
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IUPAC Name | (20Z)-4,6,23-trichloropentacyclo[20.2.2.1^{10,14}.1^{15,19}.0^{2,7}]octacosa-1(25),2,4,6,10,12,14(28),15,17,19(27),20,22(26),23-tridecaene-5,13,16,24-tetrol |
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Traditional Name | (20Z)-4,6,23-trichloropentacyclo[20.2.2.1^{10,14}.1^{15,19}.0^{2,7}]octacosa-1(25),2,4,6,10,12,14(28),15,17,19(27),20,22(26),23-tridecaene-5,13,16,24-tetrol |
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CAS Registry Number | Not Available |
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SMILES | [H]OC1=C([H])C([H])=C2C([H])=C1C1=C([H])C(=C([H])C([H])=C1O[H])C([H])([H])C([H])([H])C1=C(C([H])=C(Cl)C(O[H])=C1Cl)C1=C([H])C([H])=C(\C([H])=C2\[H])C(Cl)=C1O[H] |
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InChI Identifier | InChI=1S/C28H19Cl3O4/c29-22-13-19-17(26(31)28(22)35)7-2-15-4-10-24(33)21(12-15)20-11-14(3-9-23(20)32)1-5-16-6-8-18(19)27(34)25(16)30/h1,3-6,8-13,32-35H,2,7H2/b5-1- |
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InChI Key | YRJIHLSUELLWET-KTAJNNJTSA-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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1D NMR | 13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | 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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as halophenols. These are aromatic compounds containing benzene substituted by a hydroxyl group and a halogen atom. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenols |
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Sub Class | Halophenols |
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Direct Parent | Halophenols |
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Alternative Parents | |
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Substituents | - 2-halophenol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Aryl halide
- Aryl chloride
- Polyol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organochloride
- Organohalogen 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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