Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:05:59 UTC |
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Updated at | 2022-09-09 22:05:59 UTC |
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NP-MRD ID | NP0291124 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3s,4s)-3-methoxy-4-[(3s,4s)-3-methoxy-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-4-yl]-1h,3h,4h-naphtho[2,3-c]pyran-5,10-dione |
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Description | (3S,3'S)-3,3',4,4'-Tetrahydro-3alpha,3'alpha-dimethoxy-4beta,4'beta-bi[1H-naphtho[2,3-c]pyran]-5,5',10,10'-tetrone belongs to the class of organic compounds known as benzoisochromanequinones. These are benzo derivatives of isochromanequinones. Isochromanequinones are structurally characterized by a quinone fused to an isochromane, and forming a naphtho[2,3-c]pyran-6,9-dione skeleton. (3s,4s)-3-methoxy-4-[(3s,4s)-3-methoxy-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-4-yl]-1h,3h,4h-naphtho[2,3-c]pyran-5,10-dione is found in Dolichopentas longiflora. Based on a literature review very few articles have been published on (3S,3'S)-3,3',4,4'-Tetrahydro-3alpha,3'alpha-dimethoxy-4beta,4'beta-bi[1H-naphtho[2,3-c]pyran]-5,5',10,10'-tetrone. |
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Structure | CO[C@H]1OCC2=C([C@@H]1[C@@H]1[C@@H](OC)OCC3=C1C(=O)C1=CC=CC=C1C3=O)C(=O)C1=CC=CC=C1C2=O InChI=1S/C28H22O8/c1-33-27-21(19-17(11-35-27)23(29)13-7-3-5-9-15(13)25(19)31)22-20-18(12-36-28(22)34-2)24(30)14-8-4-6-10-16(14)26(20)32/h3-10,21-22,27-28H,11-12H2,1-2H3/t21-,22-,27+,28+/m1/s1 |
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Synonyms | Value | Source |
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(3S,3's)-3,3',4,4'-Tetrahydro-3a,3'a-dimethoxy-4b,4'b-bi[1H-naphtho[2,3-c]pyran]-5,5',10,10'-tetrone | Generator | (3S,3's)-3,3',4,4'-Tetrahydro-3α,3'α-dimethoxy-4β,4'β-bi[1H-naphtho[2,3-c]pyran]-5,5',10,10'-tetrone | Generator |
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Chemical Formula | C28H22O8 |
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Average Mass | 486.4760 Da |
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Monoisotopic Mass | 486.13147 Da |
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IUPAC Name | (3S,4S)-3-methoxy-4-[(3S,4S)-3-methoxy-5,10-dioxo-1H,3H,4H,5H,10H-naphtho[2,3-c]pyran-4-yl]-1H,3H,4H,5H,10H-naphtho[2,3-c]pyran-5,10-dione |
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Traditional Name | (3S,4S)-3-methoxy-4-[(3S,4S)-3-methoxy-5,10-dioxo-1H,3H,4H-naphtho[2,3-c]pyran-4-yl]-1H,3H,4H-naphtho[2,3-c]pyran-5,10-dione |
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CAS Registry Number | Not Available |
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SMILES | CO[C@H]1OCC2=C([C@@H]1[C@@H]1[C@@H](OC)OCC3=C1C(=O)C1=CC=CC=C1C3=O)C(=O)C1=CC=CC=C1C2=O |
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InChI Identifier | InChI=1S/C28H22O8/c1-33-27-21(19-17(11-35-27)23(29)13-7-3-5-9-15(13)25(19)31)22-20-18(12-36-28(22)34-2)24(30)14-8-4-6-10-16(14)26(20)32/h3-10,21-22,27-28H,11-12H2,1-2H3/t21-,22-,27+,28+/m1/s1 |
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InChI Key | KHPVSHARXQUBMH-BIQRORRISA-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 benzoisochromanequinones. These are benzo derivatives of isochromanequinones. Isochromanequinones are structurally characterized by a quinone fused to an isochromane, and forming a naphtho[2,3-c]pyran-6,9-dione skeleton. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Isochromanequinones |
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Sub Class | Benzoisochromanequinones |
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Direct Parent | Benzoisochromanequinones |
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Alternative Parents | |
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Substituents | - Benzoisochromanequinone
- Naphthopyranone
- Naphthopyran
- Naphthoquinone
- Naphthalene
- Aryl ketone
- Quinone
- Pyranone
- Pyran
- Benzenoid
- Ketone
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Aldehyde
- 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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