| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 13:10:55 UTC |
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| Updated at | 2022-04-28 13:10:56 UTC |
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| NP-MRD ID | NP0068182 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (+)-Sutchueneneonine |
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| Description | (1R)-1-[(2-hydroxy-4-{[(1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}phenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. (+)-Sutchueneneonine is found in Cyclea sutchuenensis Gagnep. Based on a literature review very few articles have been published on (1R)-1-[(2-hydroxy-4-{[(1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}phenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol. |
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| Structure | COC1=CC2=C(C=C1OC1=CC(O)=C(C[C@H]3N(C)CCC4=CC(OC)=C(O)C=C34)C=C1)[C@@H](CC1=CC=C(O)C=C1)N(C)CC2 InChI=1S/C36H40N2O6/c1-37-13-12-24-18-35(43-4)36(21-29(24)30(37)15-22-5-8-26(39)9-6-22)44-27-10-7-25(32(40)19-27)16-31-28-20-33(41)34(42-3)17-23(28)11-14-38(31)2/h5-10,17-21,30-31,39-41H,11-16H2,1-4H3/t30-,31-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C36H40N2O6 |
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| Average Mass | 596.7240 Da |
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| Monoisotopic Mass | 596.28864 Da |
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| IUPAC Name | (1R)-1-[(2-hydroxy-4-{[(1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}phenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol |
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| Traditional Name | (1R)-1-[(2-hydroxy-4-{[(1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy}phenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC2=C(C=C1OC1=CC(O)=C(C[C@H]3N(C)CCC4=CC(OC)=C(O)C=C34)C=C1)[C@@H](CC1=CC=C(O)C=C1)N(C)CC2 |
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| InChI Identifier | InChI=1S/C36H40N2O6/c1-37-13-12-24-18-35(43-4)36(21-29(24)30(37)15-22-5-8-26(39)9-6-22)44-27-10-7-25(32(40)19-27)16-31-28-20-33(41)34(42-3)17-23(28)11-14-38(31)2/h5-10,17-21,30-31,39-41H,11-16H2,1-4H3/t30-,31-/m1/s1 |
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| InChI Key | MLXGWIJQNJBDRZ-FIRIVFDPSA-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 | | Species Name | Source | Reference |
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| Cyclea sutchuenensis Gagnep. | Plant | |
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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
- Oxyneolignan skeleton
- Diaryl ether
- Tetrahydroisoquinoline
- Phenoxy compound
- Anisole
- Phenol ether
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Aralkylamine
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Tertiary aliphatic amine
- Tertiary amine
- Ether
- Azacycle
- Organonitrogen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen compound
- Amine
- 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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