Record Information |
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Version | 1.0 |
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Created at | 2022-09-03 12:12:20 UTC |
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Updated at | 2022-09-03 12:12:20 UTC |
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NP-MRD ID | NP0174862 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-methyl-6-{4-[(5,6,7-trimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl)methyl]phenoxy}oxane-3,4,5-triol |
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Description | 2-Methyl-6-[4-[(5,6,7-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]oxane-3,4,5-triol belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. 2-methyl-6-{4-[(5,6,7-trimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl)methyl]phenoxy}oxane-3,4,5-triol is found in Thalictrum fendleri. 2-Methyl-6-[4-[(5,6,7-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]oxane-3,4,5-triol is a very strong basic compound (based on its pKa). |
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Structure | COC1=CC2=C(CCN(C)C2CC2=CC=C(OC3OC(C)C(O)C(O)C3O)C=C2)C(OC)=C1OC InChI=1S/C26H35NO8/c1-14-21(28)22(29)23(30)26(34-14)35-16-8-6-15(7-9-16)12-19-18-13-20(31-3)25(33-5)24(32-4)17(18)10-11-27(19)2/h6-9,13-14,19,21-23,26,28-30H,10-12H2,1-5H3 |
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Synonyms | Not Available |
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Chemical Formula | C26H35NO8 |
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Average Mass | 489.5650 Da |
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Monoisotopic Mass | 489.23627 Da |
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IUPAC Name | 2-methyl-6-{4-[(5,6,7-trimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}oxane-3,4,5-triol |
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Traditional Name | 2-methyl-6-{4-[(5,6,7-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy}oxane-3,4,5-triol |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC2=C(CCN(C)C2CC2=CC=C(OC3OC(C)C(O)C(O)C3O)C=C2)C(OC)=C1OC |
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InChI Identifier | InChI=1S/C26H35NO8/c1-14-21(28)22(29)23(30)26(34-14)35-16-8-6-15(7-9-16)12-19-18-13-20(31-3)25(33-5)24(32-4)17(18)10-11-27(19)2/h6-9,13-14,19,21-23,26,28-30H,10-12H2,1-5H3 |
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InChI Key | YELKLSIRFNKMFQ-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
- Phenolic glycoside
- Glycosyl compound
- O-glycosyl compound
- Tetrahydroisoquinoline
- Anisole
- Phenoxy compound
- Phenol ether
- Aralkylamine
- Alkyl aryl ether
- Benzenoid
- Oxane
- Monocyclic benzene moiety
- Monosaccharide
- Tertiary aliphatic amine
- Tertiary amine
- Secondary alcohol
- Oxacycle
- Polyol
- Azacycle
- Acetal
- Ether
- Hydrocarbon derivative
- Alcohol
- Organic nitrogen compound
- Organic oxygen compound
- Organonitrogen compound
- Amine
- Organooxygen compound
- Organopnictogen 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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