Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 00:59:58 UTC |
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Updated at | 2022-09-10 00:59:58 UTC |
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NP-MRD ID | NP0293143 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-[(8s,9r)-9-(acetyloxy)-2-oxo-8h,9h-furo[2,3-h]chromen-8-yl]propan-2-yl acetate |
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Description | Vaginidiol diacetate belongs to the class of organic compounds known as angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin. 2-[(8s,9r)-9-(acetyloxy)-2-oxo-8h,9h-furo[2,3-h]chromen-8-yl]propan-2-yl acetate is found in Tordylium apulum. Based on a literature review very few articles have been published on Vaginidiol diacetate. |
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Structure | CC(=O)O[C@H]1[C@H](OC2=CC=C3C=CC(=O)OC3=C12)C(C)(C)OC(C)=O InChI=1S/C18H18O7/c1-9(19)22-16-14-12(23-17(16)18(3,4)25-10(2)20)7-5-11-6-8-13(21)24-15(11)14/h5-8,16-17H,1-4H3/t16-,17+/m1/s1 |
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Synonyms | Value | Source |
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Vaginidiol diacetic acid | Generator |
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Chemical Formula | C18H18O7 |
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Average Mass | 346.3350 Da |
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Monoisotopic Mass | 346.10525 Da |
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IUPAC Name | 2-[(8S,9R)-9-(acetyloxy)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl]propan-2-yl acetate |
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Traditional Name | 2-[(8S,9R)-9-(acetyloxy)-2-oxo-8H,9H-furo[2,3-h]chromen-8-yl]propan-2-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)O[C@H]1[C@H](OC2=CC=C3C=CC(=O)OC3=C12)C(C)(C)OC(C)=O |
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InChI Identifier | InChI=1S/C18H18O7/c1-9(19)22-16-14-12(23-17(16)18(3,4)25-10(2)20)7-5-11-6-8-13(21)24-15(11)14/h5-8,16-17H,1-4H3/t16-,17+/m1/s1 |
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InChI Key | CCWSYXLJKBFVDL-SJORKVTESA-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 angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Coumarins and derivatives |
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Sub Class | Furanocoumarins |
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Direct Parent | Angular furanocoumarins |
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Alternative Parents | |
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Substituents | - Angular furanocoumarin
- Benzopyran
- 1-benzopyran
- Coumaran
- Alkyl aryl ether
- Pyranone
- Dicarboxylic acid or derivatives
- Benzenoid
- Pyran
- Heteroaromatic compound
- Carboxylic acid ester
- Lactone
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Ether
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- 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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