| Record Information |
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| Version | 2.0 |
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| Created at | 2021-01-05 20:36:12 UTC |
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| Updated at | 2021-07-15 17:06:57 UTC |
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| NP-MRD ID | NP0010743 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Hyaladione |
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| Provided By | NPAtlas |
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| Description | Hyaladione belongs to the class of organic compounds known as p-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 4-positions, respectively. Hyaladione is found in Hyalangium and Hyalangium minutum. Hyaladione was first documented in 2012 (PMID: 22497473). Based on a literature review very few articles have been published on Hyaladione. |
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| Structure | [H]N([H])C1=C(Cl)C(=O)C(SC([H])([H])[H])=C([H])C1=O InChI=1S/C7H6ClNO2S/c1-12-4-2-3(10)6(9)5(8)7(4)11/h2H,9H2,1H3 |
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| Synonyms | | Value | Source |
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| 2-Amino-3-chloro-5-(methylsulphanyl)cyclohexa-2,5-diene-1,4-dione | Generator |
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| Chemical Formula | C7H6ClNO2S |
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| Average Mass | 203.6400 Da |
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| Monoisotopic Mass | 202.98078 Da |
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| IUPAC Name | 2-amino-3-chloro-5-(methylsulfanyl)cyclohexa-2,5-diene-1,4-dione |
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| Traditional Name | hyaladione |
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| CAS Registry Number | Not Available |
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| SMILES | CSC1=CC(=O)C(N)=C(Cl)C1=O |
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| InChI Identifier | InChI=1S/C7H6ClNO2S/c1-12-4-2-3(10)6(9)5(8)7(4)11/h2H,9H2,1H3 |
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| InChI Key | MFGNJGTUYKIUAR-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 p-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 4-positions, respectively. |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Carbonyl compounds |
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| Direct Parent | P-benzoquinones |
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| Alternative Parents | |
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| Substituents | - P-benzoquinone
- Vinylogous thioester
- Alpha-haloketone
- Alpha-chloroketone
- Vinylogous halide
- Vinylogous amide
- Thioenolether
- Enamine
- Vinyl chloride
- Vinyl halide
- Sulfenyl compound
- Chloroalkene
- Haloalkene
- Organic oxide
- Primary amine
- Organic nitrogen compound
- Organosulfur compound
- Organonitrogen compound
- Amine
- Primary aliphatic amine
- Hydrocarbon derivative
- Organohalogen compound
- Organochloride
- Aliphatic homomonocyclic compound
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| Molecular Framework | Aliphatic homomonocyclic 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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