| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 22:37:01 UTC |
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| Updated at | 2022-04-28 22:37:01 UTC |
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| NP-MRD ID | NP0077469 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 3-Hydroxy-6'-desmethyl-9-O-methylthalifaboramine |
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| Description | O3,O6'-Didemethylthalifaberine belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof. 3-Hydroxy-6'-desmethyl-9-O-methylthalifaboramine is found in Thalictrum faberi. Based on a literature review very few articles have been published on O3,O6'-Didemethylthalifaberine. |
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| Structure | COC1=CC2=C(CCN(C)[C@H]2CC2=CC=C(OC3=C(OC)C(OC)=CC4=C3C[C@@H]3N(C)CCC5=C(O)C(OC)=C(OC)C4=C35)C=C2)C=C1O InChI=1S/C39H44N2O8/c1-40-14-12-22-17-30(42)31(44-3)19-25(22)28(40)16-21-8-10-23(11-9-21)49-36-27-18-29-33-24(13-15-41(29)2)35(43)39(48-7)38(47-6)34(33)26(27)20-32(45-4)37(36)46-5/h8-11,17,19-20,28-29,42-43H,12-16,18H2,1-7H3/t28-,29-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C39H44N2O8 |
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| Average Mass | 668.7870 Da |
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| Monoisotopic Mass | 668.30977 Da |
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| IUPAC Name | (9S)-6-(4-{[(1S)-6-hydroxy-7-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)-4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),3,5,13,15-hexaen-14-ol |
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| Traditional Name | (9S)-6-(4-{[(1S)-6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl}phenoxy)-4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),3,5,13,15-hexaen-14-ol |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC2=C(CCN(C)[C@H]2CC2=CC=C(OC3=C(OC)C(OC)=CC4=C3C[C@@H]3N(C)CCC5=C(O)C(OC)=C(OC)C4=C35)C=C2)C=C1O |
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| InChI Identifier | InChI=1S/C39H44N2O8/c1-40-14-12-22-17-30(42)31(44-3)19-25(22)28(40)16-21-8-10-23(11-9-21)49-36-27-18-29-33-24(13-15-41(29)2)35(43)39(48-7)38(47-6)34(33)26(27)20-32(45-4)37(36)46-5/h8-11,17,19-20,28-29,42-43H,12-16,18H2,1-7H3/t28-,29-/m0/s1 |
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| InChI Key | TUVJHVFGUYHZJS-VMPREFPWSA-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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| Thalictrum faberi | Plant | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof. |
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| Kingdom | Organic compounds |
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| Super Class | Alkaloids and derivatives |
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| Class | Aporphines |
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| Sub Class | Not Available |
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| Direct Parent | Aporphines |
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| Alternative Parents | |
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| Substituents | - Aporphine
- Benzylisoquinoline
- Benzoquinoline
- Phenanthrene
- Diaryl ether
- Naphthalene
- Quinoline
- Tetrahydroisoquinoline
- Anisole
- Phenoxy compound
- Phenol ether
- Aralkylamine
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Monocyclic benzene moiety
- Tertiary amine
- Tertiary aliphatic amine
- Azacycle
- Organoheterocyclic compound
- Ether
- Hydrocarbon derivative
- Organic oxygen compound
- Amine
- Organopnictogen compound
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen 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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