Record Information |
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Version | 2.0 |
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Created at | 2022-09-05 13:49:00 UTC |
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Updated at | 2022-09-05 13:49:00 UTC |
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NP-MRD ID | NP0214502 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,3s,3's,4s,4's,6's)-3',4,9-trihydroxy-4'-(methoxycarbonyl)-6'-methyl-5,10-dioxo-3,4-dihydrospiro[naphtho[2,3-c]pyran-1,2'-oxan]-3-ylacetic acid |
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Description | 2-[(1S,3S,3'S,4S,4'S,6'S)-3',4,9-trihydroxy-4'-(methoxycarbonyl)-6'-methyl-5,10-dioxo-3,4,5,10-tetrahydrospiro[naphtho[2,3-c]pyran-1,2'-oxane]-3-yl]acetic acid 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. Based on a literature review very few articles have been published on 2-[(1S,3S,3'S,4S,4'S,6'S)-3',4,9-trihydroxy-4'-(methoxycarbonyl)-6'-methyl-5,10-dioxo-3,4,5,10-tetrahydrospiro[naphtho[2,3-c]pyran-1,2'-oxane]-3-yl]acetic acid. |
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Structure | COC(=O)[C@H]1C[C@H](C)O[C@@]2(O[C@@H](CC(O)=O)[C@@H](O)C3=C2C(=O)C2=C(O)C=CC=C2C3=O)[C@H]1O InChI=1S/C22H22O11/c1-8-6-10(21(30)31-2)20(29)22(32-8)16-15(18(27)12(33-22)7-13(24)25)17(26)9-4-3-5-11(23)14(9)19(16)28/h3-5,8,10,12,18,20,23,27,29H,6-7H2,1-2H3,(H,24,25)/t8-,10-,12-,18+,20-,22-/m0/s1 |
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Synonyms | Value | Source |
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2-[(1S,3S,3's,4S,4's,6's)-3',4,9-Trihydroxy-4'-(methoxycarbonyl)-6'-methyl-5,10-dioxo-3,4,5,10-tetrahydrospiro[naphtho[2,3-c]pyran-1,2'-oxane]-3-yl]acetate | Generator |
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Chemical Formula | C22H22O11 |
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Average Mass | 462.4070 Da |
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Monoisotopic Mass | 462.11621 Da |
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IUPAC Name | 2-[(1S,3S,3'S,4S,4'S,6'S)-3',4,9-trihydroxy-4'-(methoxycarbonyl)-6'-methyl-5,10-dioxo-3,4,5,10-tetrahydrospiro[naphtho[2,3-c]pyran-1,2'-oxane]-3-yl]acetic acid |
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Traditional Name | (1S,3S,3'S,4S,4'S,6'S)-3',4,9-trihydroxy-4'-(methoxycarbonyl)-6'-methyl-5,10-dioxo-3,4-dihydrospiro[naphtho[2,3-c]pyran-1,2'-oxane]-3-ylacetic acid |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)[C@H]1C[C@H](C)O[C@@]2(O[C@@H](CC(O)=O)[C@@H](O)C3=C2C(=O)C2=C(O)C=CC=C2C3=O)[C@H]1O |
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InChI Identifier | InChI=1S/C22H22O11/c1-8-6-10(21(30)31-2)20(29)22(32-8)16-15(18(27)12(33-22)7-13(24)25)17(26)9-4-3-5-11(23)14(9)19(16)28/h3-5,8,10,12,18,20,23,27,29H,6-7H2,1-2H3,(H,24,25)/t8-,10-,12-,18+,20-,22-/m0/s1 |
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InChI Key | SEYSFNKYJDJWGS-VYTCDMPXSA-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 |
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| Not Available | Species |
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Species of Origin | Not Available |
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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
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Ketal
- Beta-hydroxy acid
- Pyranone
- Dicarboxylic acid or derivatives
- Hydroxy acid
- Oxane
- Benzenoid
- Pyran
- Methyl ester
- Vinylogous acid
- Secondary alcohol
- Carboxylic acid ester
- Ketone
- Polyol
- Carboxylic acid derivative
- Organoheterocyclic compound
- Carboxylic acid
- Acetal
- Oxacycle
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- 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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