| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-09 03:24:22 UTC |
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| Updated at | 2022-09-09 03:24:22 UTC |
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| NP-MRD ID | NP0278397 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 2-[1-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione |
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| Description | 2-[1-(3-Hydroxy-4-methoxyphenyl)prop-2-en-1-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione belongs to the class of organic compounds known as dalbergiones. These are quinone derivatives containing a dalbergione moiety, which consists of a 1-4 quinone conjugated to a phenyl group at ring carbon 2. 2-[1-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione is found in Dalbergia melanoxylon and Pterocarpus santalinus. Based on a literature review very few articles have been published on 2-[1-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione. |
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| Structure | COC1=CC=C(C=C1O)C(C=C)C1=CC(=O)C(OC)=CC1=O InChI=1S/C17H16O5/c1-4-11(10-5-6-16(21-2)14(19)7-10)12-8-15(20)17(22-3)9-13(12)18/h4-9,11,19H,1H2,2-3H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C17H16O5 |
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| Average Mass | 300.3100 Da |
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| Monoisotopic Mass | 300.09977 Da |
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| IUPAC Name | 2-[1-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione |
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| Traditional Name | 2-[1-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC=C(C=C1O)C(C=C)C1=CC(=O)C(OC)=CC1=O |
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| InChI Identifier | InChI=1S/C17H16O5/c1-4-11(10-5-6-16(21-2)14(19)7-10)12-8-15(20)17(22-3)9-13(12)18/h4-9,11,19H,1H2,2-3H3 |
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| InChI Key | BJJFYNLYABNPSS-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, 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 dalbergiones. These are quinone derivatives containing a dalbergione moiety, which consists of a 1-4 quinone conjugated to a phenyl group at ring carbon 2. |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Neoflavonoids |
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| Sub Class | Dalbergiones |
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| Direct Parent | Dalbergiones |
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| Alternative Parents | |
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| Substituents | - Dalbergione skeleton
- Methoxyphenol
- Phenoxy compound
- P-benzoquinone
- Phenol ether
- Quinone
- Methoxybenzene
- Anisole
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Monocyclic benzene moiety
- Vinylogous ester
- Cyclic ketone
- Ketone
- Ether
- Organooxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- 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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