| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-02 12:06:16 UTC |
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| Updated at | 2022-09-02 12:06:16 UTC |
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| NP-MRD ID | NP0155098 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 2',11'-dihydroxy-4'a,10'a-dimethyl-2'-(prop-1-en-2-yl)-8'-(pyridin-3-yl)-4',11',12',12'a-tetrahydro-3'h-7',10'-dioxaspiro[oxane-3,1'-tetraphene]-6,6'-dione |
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| Description | 2',11'-Dihydroxy-4'a,10'a-dimethyl-2'-(prop-1-en-2-yl)-8'-(pyridin-3-yl)-3',4',4'a,6',10'a,11',12',12'a-octahydro-2'H-7',10'-dioxaspiro[oxane-3,1'-tetraphene]-6,6'-dione belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. 2',11'-dihydroxy-4'a,10'a-dimethyl-2'-(prop-1-en-2-yl)-8'-(pyridin-3-yl)-4',11',12',12'a-tetrahydro-3'h-7',10'-dioxaspiro[oxane-3,1'-tetraphene]-6,6'-dione is found in Aspergillus fumigatus. Based on a literature review very few articles have been published on 2',11'-dihydroxy-4'a,10'a-dimethyl-2'-(prop-1-en-2-yl)-8'-(pyridin-3-yl)-3',4',4'a,6',10'a,11',12',12'a-octahydro-2'H-7',10'-dioxaspiro[oxane-3,1'-tetraphene]-6,6'-dione. |
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| Structure | CC(=C)C1(O)CCC2(C)C(CC(O)C3(C)OC4=C(C=C23)C(=O)OC(=C4)C2=CC=CN=C2)C11CCC(=O)OC1 InChI=1S/C30H33NO7/c1-17(2)30(35)10-9-27(3)22-12-19-21(13-20(37-26(19)34)18-6-5-11-31-15-18)38-28(22,4)24(32)14-23(27)29(30)8-7-25(33)36-16-29/h5-6,11-13,15,23-24,32,35H,1,7-10,14,16H2,2-4H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C30H33NO7 |
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| Average Mass | 519.5940 Da |
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| Monoisotopic Mass | 519.22570 Da |
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| IUPAC Name | 2',11'-dihydroxy-4'a,10'a-dimethyl-2'-(prop-1-en-2-yl)-8'-(pyridin-3-yl)-3',4',4'a,6',10'a,11',12',12'a-octahydro-2'H-7',10'-dioxaspiro[oxane-3,1'-tetraphene]-6,6'-dione |
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| Traditional Name | 2',11'-dihydroxy-4'a,10'a-dimethyl-2'-(prop-1-en-2-yl)-8'-(pyridin-3-yl)-4',11',12',12'a-tetrahydro-3'H-7',10'-dioxaspiro[oxane-3,1'-tetraphene]-6,6'-dione |
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| CAS Registry Number | Not Available |
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| SMILES | CC(=C)C1(O)CCC2(C)C(CC(O)C3(C)OC4=C(C=C23)C(=O)OC(=C4)C2=CC=CN=C2)C11CCC(=O)OC1 |
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| InChI Identifier | InChI=1S/C30H33NO7/c1-17(2)30(35)10-9-27(3)22-12-19-21(13-20(37-26(19)34)18-6-5-11-31-15-18)38-28(22,4)24(32)14-23(27)29(30)8-7-25(33)36-16-29/h5-6,11-13,15,23-24,32,35H,1,7-10,14,16H2,2-4H3 |
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| InChI Key | GHODSEBRMSIFPD-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 naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Naphthopyrans |
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| Sub Class | Not Available |
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| Direct Parent | Naphthopyrans |
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| Alternative Parents | |
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| Substituents | - Naphthopyran
- Naphthalene
- Alkyl aryl ether
- Delta valerolactone
- Delta_valerolactone
- Pyranone
- Oxane
- Pyran
- Pyridine
- Cyclic alcohol
- Heteroaromatic compound
- Vinylogous ester
- Tertiary alcohol
- Secondary alcohol
- Carboxylic acid ester
- Lactone
- Oxacycle
- Azacycle
- Carboxylic acid derivative
- Ether
- Monocarboxylic acid or derivatives
- Carbonyl group
- Organopnictogen compound
- Organic oxide
- Organic oxygen compound
- Alcohol
- Hydrocarbon derivative
- Organonitrogen compound
- Organooxygen compound
- Organic nitrogen 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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