| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 11:47:33 UTC |
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| Updated at | 2022-09-12 11:47:33 UTC |
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| NP-MRD ID | NP0328374 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 6-{2h-[1,3]dioxolo[4,5-g]isoquinolin-5-ylmethyl}-2,3-dimethoxyphenol |
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| Description | 6-({2H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methyl)-2,3-dimethoxyphenol belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. 6-{2h-[1,3]dioxolo[4,5-g]isoquinolin-5-ylmethyl}-2,3-dimethoxyphenol is found in Berberis actinacantha. Based on a literature review very few articles have been published on 6-({2H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methyl)-2,3-dimethoxyphenol. |
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| Structure | COC1=CC=C(CC2=C3C=C4OCOC4=CC3=CC=N2)C(O)=C1OC InChI=1S/C19H17NO5/c1-22-15-4-3-12(18(21)19(15)23-2)7-14-13-9-17-16(24-10-25-17)8-11(13)5-6-20-14/h3-6,8-9,21H,7,10H2,1-2H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C19H17NO5 |
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| Average Mass | 339.3470 Da |
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| Monoisotopic Mass | 339.11067 Da |
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| IUPAC Name | 6-({2H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methyl)-2,3-dimethoxyphenol |
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| Traditional Name | 6-{2H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylmethyl}-2,3-dimethoxyphenol |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC=C(CC2=C3C=C4OCOC4=CC3=CC=N2)C(O)=C1OC |
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| InChI Identifier | InChI=1S/C19H17NO5/c1-22-15-4-3-12(18(21)19(15)23-2)7-14-13-9-17-16(24-10-25-17)8-11(13)5-6-20-14/h3-6,8-9,21H,7,10H2,1-2H3 |
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| InChI Key | UYUZOZODBVCBBM-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 benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Isoquinolines and derivatives |
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| Sub Class | Benzylisoquinolines |
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| Direct Parent | Benzylisoquinolines |
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| Alternative Parents | |
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| Substituents | - Benzylisoquinoline
- Methoxyphenol
- O-dimethoxybenzene
- Dimethoxybenzene
- Benzodioxole
- Phenoxy compound
- Anisole
- Phenol ether
- Methoxybenzene
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Pyridine
- Benzenoid
- Heteroaromatic compound
- Oxacycle
- Ether
- Acetal
- Azacycle
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Organic nitrogen compound
- Organic oxygen compound
- 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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