Record Information |
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Version | 2.0 |
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Created at | 2023-02-14 12:01:01 UTC |
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Updated at | 2024-09-03 04:15:59 UTC |
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NP-MRD ID | NP0331513 |
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Natural Product DOI | https://doi.org/10.57994/0479 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1-(3,4-dimethoxyphenyl)-1,2-propane dione |
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Description | 1-(3,4-Dimethoxyphenyl)propane-1,2-dione belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. 1-(3,4-dimethoxyphenyl)-1,2-propane dione was first documented in 2023 (PMID: 36762483). Based on a literature review very few articles have been published on 1-(3,4-dimethoxyphenyl)propane-1,2-dione. |
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Structure | COC1=C(OC)C=C(C=C1)C(=O)C(C)=O InChI=1S/C11H12O4/c1-7(12)11(13)8-4-5-9(14-2)10(6-8)15-3/h4-6H,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C11H12O4 |
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Average Mass | 208.2130 Da |
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Monoisotopic Mass | 208.07356 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(OC)C=C(C=C1)C(=O)C(C)=O |
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InChI Identifier | InChI=1S/C11H12O4/c1-7(12)11(13)8-4-5-9(14-2)10(6-8)15-3/h4-6H,1-3H3 |
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InChI Key | CWGHXUXZAZZJAA-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_DEPT NMR | 13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental) | shaolidong@ynutcm.edu.cn | Not Available | Not Available | 2024-05-11 | View Spectrum | 1D_DEPT NMR | 13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental) | shaolidong@ynutcm.edu.cn | Not Available | Not Available | 2024-05-11 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, experimental) | shaolidong@ynutcm.edu.cn | Not Available | Not Available | 2024-05-11 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental) | shaolidong@ynutcm.edu.cn | Not Available | Not Available | 2024-05-11 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, experimental) | shaolidong@ynutcm.edu.cn | Not Available | Not Available | 2024-05-11 | View Spectrum |
| Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| Chemical Shift Submissions |
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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, 500.33, CDCl3, simulated) | Not Available | Not Available | Not Available | 2024-05-11 | View Spectrum |
| Species |
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Species of Origin | Species Name | Source | Reference |
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fragrans | | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Methoxybenzenes |
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Direct Parent | Dimethoxybenzenes |
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Alternative Parents | |
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Substituents | - Dimethoxybenzene
- O-dimethoxybenzene
- Phenylpropane
- Anisole
- Benzoyl
- Phenol ether
- Phenoxy compound
- Aryl ketone
- Alkyl aryl ether
- Alpha-diketone
- Ketone
- Ether
- Organooxygen compound
- Carbonyl group
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic 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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General References | - Xiao WW, Zhang HL, Wang CF, Chen Y, Zhan R, Li D, Shao LD: Chemical Synthesis Enables the Configurational Determination of Myristriol, a Highly Oxygenated Phenylpropanoid from Myristica fragrans Houtt. Chem Biodivers. 2023 Mar;20(3):e202201075. doi: 10.1002/cbdv.202201075. Epub 2023 Feb 20. [PubMed:36762483 ]
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