Record Information |
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Version | 1.0 |
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Created at | 2020-11-23 19:40:18 UTC |
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Updated at | 2021-08-12 19:52:08 UTC |
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NP-MRD ID | NP0002782 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3-Isochromanone |
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Provided By | BMRB |
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Description | It was first documented in 2008 (PMID: 17984079). Based on a literature review very few articles have been published on 3,4-dihydro-1H-2-benzopyran-3-one (PMID: 31428061) (PMID: 27780358) (PMID: 24190283) (PMID: 23334232). |
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Structure | InChI=1S/C9H8O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-4H,5-6H2 |
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Synonyms | Value | Source |
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1,4-Dihydro-3H-2-benzopyran-3-one | Kegg |
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Chemical Formula | C9H8O2 |
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Average Mass | 148.1610 Da |
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Monoisotopic Mass | 148.05243 Da |
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IUPAC Name | 3,4-dihydro-1H-2-benzopyran-3-one |
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Traditional Name | 3-isochromanone |
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CAS Registry Number | Not Available |
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SMILES | O=C1CC2=C(CO1)C=CC=C2 |
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InChI Identifier | InChI=1S/C9H8O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-4H,5-6H2 |
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InChI Key | ILHLUZUMRJQEAH-UHFFFAOYSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CDCl3, experimental) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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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 | This compound belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzopyrans |
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Sub Class | 2-benzopyrans |
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Direct Parent | 2-benzopyrans |
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Alternative Parents | |
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Substituents | - 2-benzopyran
- Benzenoid
- Lactone
- Carboxylic acid ester
- Oxacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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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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External Links |
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HMDB ID | Not Available |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FoodDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 70470 |
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KEGG Compound ID | C07728 |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | Not Available |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Good Scents ID | Not Available |
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References |
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General References | - Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]
- Berzaghi R, Agocs A, Curto MA, Gulyas-Fekete G, Kocsis B, Ribas JC, Lorand T: Novel Cell Wall Antifungals Reveal a Special Synergistic Activity in pbr1 Mutants Resistant to the Glucan Synthesis Antifungals Papulacandins and Echinocandins. Front Microbiol. 2019 Jul 24;10:1692. doi: 10.3389/fmicb.2019.01692. eCollection 2019. [PubMed:31428061 ]
- Akula R, Guiry PJ: Enantioselective Synthesis of alpha-Allyl-alpha-aryldihydrocoumarins and 3-Isochromanones via Pd-Catalyzed Decarboxylative Asymmetric Allylic Alkylation. Org Lett. 2016 Nov 4;18(21):5472-5475. doi: 10.1021/acs.orglett.6b02584. Epub 2016 Oct 26. [PubMed:27780358 ]
- Li Y, Zhu DX, Xu MH: A new versatile approach to synthesise enantioenriched 3-hydroxyoxindoles, 1,3-dihydroisobenzofuran and 3-isochromanone derivatives by a rhodium-catalyzed asymmetric arylation-cyclization sequence. Chem Commun (Camb). 2013 Dec 25;49(99):11659-61. doi: 10.1039/c3cc47927g. [PubMed:24190283 ]
- Park J, Kim M, Sharma S, Park E, Kim A, Lee SH, Kwak JH, Jung YH, Kim IS: Pd(II)-catalyzed decarboxylative acylation of phenylacetamides with alpha-oxocarboxylic acids via C-H bond activation. Chem Commun (Camb). 2013 Feb 25;49(16):1654-6. doi: 10.1039/c3cc38764j. [PubMed:23334232 ]
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