| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-08 23:43:00 UTC |
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| Updated at | 2022-09-08 23:43:01 UTC |
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| NP-MRD ID | NP0275839 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | methyl 4'-chloro-8'-{2-[2,5-dihydroxy-1-(3-methylbut-2-en-1-yl)-7-oxabicyclo[4.1.0]heptan-3-ylidene]ethenyl}-5-hydroxy-5'-methoxy-7,8'-dimethyl-3',4-dioxospiro[1,3-benzodioxine-2,2'-bicyclo[2.2.2]octan]-5'-ene-1'-carboxylate |
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| Description | 3-Methoxy-4-chloro-5-(2-(2,5-dihydroxy-3-(3-methyl-2-butenyl)-3,4-epoxycyclohexane-1-ylidene)ethenyl)-5,7'-dimethyl-5'-hydroxy-4',8-dioxospiro[bicyclo[2.2.2]Octane-7,2'-[4H][1,3]benzodioxin]-2-ene-1-carboxylic acid methyl ester belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. methyl 4'-chloro-8'-{2-[2,5-dihydroxy-1-(3-methylbut-2-en-1-yl)-7-oxabicyclo[4.1.0]heptan-3-ylidene]ethenyl}-5-hydroxy-5'-methoxy-7,8'-dimethyl-3',4-dioxospiro[1,3-benzodioxine-2,2'-bicyclo[2.2.2]octan]-5'-ene-1'-carboxylate is found in Pestalotiopsis fici. Based on a literature review very few articles have been published on 3-Methoxy-4-chloro-5-(2-(2,5-dihydroxy-3-(3-methyl-2-butenyl)-3,4-epoxycyclohexane-1-ylidene)ethenyl)-5,7'-dimethyl-5'-hydroxy-4',8-dioxospiro[bicyclo[2.2.2]Octane-7,2'-[4H][1,3]benzodioxin]-2-ene-1-carboxylic acid methyl ester. |
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| Structure | COC(=O)C12CC(C)(C=C=C3CC(O)C4OC4(CC=C(C)C)C3O)C(Cl)(C(OC)=C1)C(=O)C21OC(=O)C2=C(O)C=C(C)C=C2O1 InChI=1S/C33H35ClO11/c1-16(2)7-10-31-24(37)18(13-20(36)25(31)44-31)8-9-29(4)15-30(28(40)42-6)14-22(41-5)32(29,34)27(39)33(30)43-21-12-17(3)11-19(35)23(21)26(38)45-33/h7,9,11-12,14,20,24-25,35-37H,10,13,15H2,1-6H3 |
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| Synonyms | | Value | Source |
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| 3-Methoxy-4-chloro-5-(2-(2,5-dihydroxy-3-(3-methyl-2-butenyl)-3,4-epoxycyclohexane-1-ylidene)ethenyl)-5,7'-dimethyl-5'-hydroxy-4',8-dioxospiro[bicyclo[2.2.2]octane-7,2'-[4H][1,3]benzodioxin]-2-ene-1-carboxylate methyl ester | Generator |
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| Chemical Formula | C33H35ClO11 |
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| Average Mass | 643.0800 Da |
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| Monoisotopic Mass | 642.18679 Da |
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| IUPAC Name | methyl 4'-chloro-8'-{2-[2,5-dihydroxy-1-(3-methylbut-2-en-1-yl)-7-oxabicyclo[4.1.0]heptan-3-ylidene]ethenyl}-5-hydroxy-5'-methoxy-7,8'-dimethyl-3',4-dioxo-4H-spiro[1,3-benzodioxine-2,2'-bicyclo[2.2.2]octan]-5'-ene-1'-carboxylate |
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| Traditional Name | methyl 4'-chloro-8'-{2-[2,5-dihydroxy-1-(3-methylbut-2-en-1-yl)-7-oxabicyclo[4.1.0]heptan-3-ylidene]ethenyl}-5-hydroxy-5'-methoxy-7,8'-dimethyl-3',4-dioxospiro[1,3-benzodioxine-2,2'-bicyclo[2.2.2]octan]-5'-ene-1'-carboxylate |
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| CAS Registry Number | Not Available |
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| SMILES | COC(=O)C12CC(C)(C=C=C3CC(O)C4OC4(CC=C(C)C)C3O)C(Cl)(C(OC)=C1)C(=O)C21OC(=O)C2=C(O)C=C(C)C=C2O1 |
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| InChI Identifier | InChI=1S/C33H35ClO11/c1-16(2)7-10-31-24(37)18(13-20(36)25(31)44-31)8-9-29(4)15-30(28(40)42-6)14-22(41-5)32(29,34)27(39)33(30)43-21-12-17(3)11-19(35)23(21)26(38)45-33/h7,9,11-12,14,20,24-25,35-37H,10,13,15H2,1-6H3 |
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| InChI Key | WNDQDJWJVKECHL-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 oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Oxepanes |
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| Sub Class | Not Available |
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| Direct Parent | Oxepanes |
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| Alternative Parents | |
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| Substituents | - Oxepane
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Ketal
- Cyclohexenone
- Dicarboxylic acid or derivatives
- Benzenoid
- Alpha-haloketone
- Cyclic alcohol
- Alpha-chloroketone
- Methyl ester
- Vinylogous acid
- Lactone
- Secondary alcohol
- Ketone
- Carboxylic acid ester
- Ether
- Dialkyl ether
- Acetal
- Oxirane
- Oxacycle
- Carboxylic acid derivative
- Organic oxygen compound
- Organohalogen compound
- Organochloride
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Alkyl halide
- Alkyl chloride
- Alcohol
- 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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