Record Information |
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Version | 2.0 |
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Created at | 2022-09-09 11:11:23 UTC |
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Updated at | 2022-09-09 11:11:23 UTC |
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NP-MRD ID | NP0283780 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 13-methoxy-2,15,17-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(11),3,5,7,12,14(18)-hexaen-5-ol |
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Description | 13-Methoxy-2,15,17-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]Octadeca-1(18),3(8),4,6,11,13-hexaen-5-ol belongs to the class of organic compounds known as dibenzoxepines. Dibenzoxepines are compounds containing a dibenzoxepine moiety, which consists of two benzene connected by an oxazepine ring. 13-methoxy-2,15,17-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(11),3,5,7,12,14(18)-hexaen-5-ol is found in Bulbophyllum kwangtungense. 13-Methoxy-2,15,17-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]Octadeca-1(18),3(8),4,6,11,13-hexaen-5-ol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC2=C(OC3=CC(O)=CC=C3CC2)C2=C1OCO2 InChI=1S/C16H14O5/c1-18-13-6-10-3-2-9-4-5-11(17)7-12(9)21-14(10)16-15(13)19-8-20-16/h4-7,17H,2-3,8H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C16H14O5 |
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Average Mass | 286.2830 Da |
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Monoisotopic Mass | 286.08412 Da |
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IUPAC Name | 13-methoxy-2,15,17-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(11),3,5,7,12,14(18)-hexaen-5-ol |
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Traditional Name | 13-methoxy-2,15,17-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(11),3,5,7,12,14(18)-hexaen-5-ol |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC2=C(OC3=CC(O)=CC=C3CC2)C2=C1OCO2 |
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InChI Identifier | InChI=1S/C16H14O5/c1-18-13-6-10-3-2-9-4-5-11(17)7-12(9)21-14(10)16-15(13)19-8-20-16/h4-7,17H,2-3,8H2,1H3 |
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InChI Key | AYNOREVHHDSGJT-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 dibenzoxepines. Dibenzoxepines are compounds containing a dibenzoxepine moiety, which consists of two benzene connected by an oxazepine ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzoxepines |
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Sub Class | Dibenzoxepines |
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Direct Parent | Dibenzoxepines |
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Alternative Parents | |
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Substituents | - Dibenzoxepine
- Diaryl ether
- Benzodioxole
- Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Oxacycle
- Ether
- Acetal
- Organic oxygen compound
- 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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