| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-04 09:41:09 UTC |
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| Updated at | 2022-09-04 09:41:09 UTC |
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| NP-MRD ID | NP0192461 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 1-{4,7-dihydroxy-10-methoxy-6,15-dioxatetracyclo[10.2.1.0⁵,¹⁴.0⁸,¹³]pentadeca-1(14),2,4,8,10,12-hexaen-2-yl}ethanone |
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| Description | 1-{4,7-Dihydroxy-10-methoxy-6,15-dioxatetracyclo[10.2.1.0⁵,¹⁴.0⁸,¹³]Pentadeca-1(14),2,4,8(13),9,11-hexaen-2-yl}ethan-1-one belongs to the class of organic compounds known as dibenzofurans. Dibenzofurans are compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan ring. 1-{4,7-dihydroxy-10-methoxy-6,15-dioxatetracyclo[10.2.1.0⁵,¹⁴.0⁸,¹³]pentadeca-1(14),2,4,8,10,12-hexaen-2-yl}ethanone is found in Alternaria sonchi. Based on a literature review very few articles have been published on 1-{4,7-dihydroxy-10-methoxy-6,15-dioxatetracyclo[10.2.1.0⁵,¹⁴.0⁸,¹³]Pentadeca-1(14),2,4,8(13),9,11-hexaen-2-yl}ethan-1-one. |
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| Structure | COC1=CC2=C3C4=C(O2)C(=CC(O)=C4OC(O)C3=C1)C(C)=O InChI=1S/C16H12O6/c1-6(17)8-5-10(18)15-13-12-9(16(19)22-15)3-7(20-2)4-11(12)21-14(8)13/h3-5,16,18-19H,1-2H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C16H12O6 |
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| Average Mass | 300.2660 Da |
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| Monoisotopic Mass | 300.06339 Da |
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| IUPAC Name | 1-{4,7-dihydroxy-10-methoxy-6,15-dioxatetracyclo[10.2.1.0^{5,14}.0^{8,13}]pentadeca-1(14),2,4,8,10,12-hexaen-2-yl}ethan-1-one |
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| Traditional Name | 1-{4,7-dihydroxy-10-methoxy-6,15-dioxatetracyclo[10.2.1.0^{5,14}.0^{8,13}]pentadeca-1(14),2,4,8,10,12-hexaen-2-yl}ethanone |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC2=C3C4=C(O2)C(=CC(O)=C4OC(O)C3=C1)C(C)=O |
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| InChI Identifier | InChI=1S/C16H12O6/c1-6(17)8-5-10(18)15-13-12-9(16(19)22-15)3-7(20-2)4-11(12)21-14(8)13/h3-5,16,18-19H,1-2H3 |
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| InChI Key | LDYUGSMSWWYPGX-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 dibenzofurans. Dibenzofurans are compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan ring. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Benzofurans |
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| Sub Class | Dibenzofurans |
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| Direct Parent | Dibenzofurans |
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| Alternative Parents | |
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| Substituents | - Dibenzofuran
- 2-benzopyran
- 1-benzopyran
- Benzopyran
- Acetophenone
- Aryl alkyl ketone
- Aryl ketone
- Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Heteroaromatic compound
- Furan
- Ketone
- Hemiacetal
- Oxacycle
- Ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic 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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