Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 03:43:01 UTC |
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Updated at | 2022-09-10 03:43:01 UTC |
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NP-MRD ID | NP0294953 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4-[(1s,3ar,4s,6ar)-4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]benzene-1,2-diol |
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Description | (1S)-4beta-(3,4-Dimethoxyphenyl)-1-(3,4-dihydroxyphenyl)-3abeta,4,6,6abeta-tetrahydro-1H,3H-furo[3,4-c]furan belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units. 4-[(1s,3ar,4s,6ar)-4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]benzene-1,2-diol is found in Melicope hayesii. Based on a literature review very few articles have been published on (1S)-4beta-(3,4-Dimethoxyphenyl)-1-(3,4-dihydroxyphenyl)-3abeta,4,6,6abeta-tetrahydro-1H,3H-furo[3,4-c]furan. |
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Structure | COC1=CC=C(C=C1OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2C1=CC=C(O)C(O)=C1 InChI=1S/C20H22O6/c1-23-17-6-4-12(8-18(17)24-2)20-14-10-25-19(13(14)9-26-20)11-3-5-15(21)16(22)7-11/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m0/s1 |
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Synonyms | Value | Source |
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(1S)-4b-(3,4-Dimethoxyphenyl)-1-(3,4-dihydroxyphenyl)-3abeta,4,6,6abeta-tetrahydro-1H,3H-furo[3,4-c]furan | Generator | (1S)-4Β-(3,4-dimethoxyphenyl)-1-(3,4-dihydroxyphenyl)-3abeta,4,6,6abeta-tetrahydro-1H,3H-furo[3,4-c]furan | Generator |
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Chemical Formula | C20H22O6 |
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Average Mass | 358.3900 Da |
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Monoisotopic Mass | 358.14164 Da |
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IUPAC Name | 4-[(1S,3aR,4S,6aR)-4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]benzene-1,2-diol |
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Traditional Name | 4-[(1S,3aR,4S,6aR)-4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]benzene-1,2-diol |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C(C=C1OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2C1=CC=C(O)C(O)=C1 |
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InChI Identifier | InChI=1S/C20H22O6/c1-23-17-6-4-12(8-18(17)24-2)20-14-10-25-19(13(14)9-26-20)11-3-5-15(21)16(22)7-11/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m0/s1 |
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InChI Key | DJGIRFSHDONNME-AFHBHXEDSA-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 furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units. |
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Kingdom | Organic compounds |
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Super Class | Lignans, neolignans and related compounds |
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Class | Furanoid lignans |
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Sub Class | Not Available |
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Direct Parent | Furanoid lignans |
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Alternative Parents | |
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Substituents | - Furanoid lignan
- Furofuran lignan skeleton
- O-dimethoxybenzene
- Dimethoxybenzene
- Phenoxy compound
- Anisole
- Methoxybenzene
- Catechol
- Phenol ether
- Furofuran
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Tetrahydrofuran
- Ether
- Dialkyl ether
- Organoheterocyclic compound
- Oxacycle
- 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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