Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 15:48:51 UTC |
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Updated at | 2022-09-12 15:48:52 UTC |
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NP-MRD ID | NP0330449 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (9s)-4,5,14,15,16-pentamethoxy-10-methyl-6-(4-{[(5s)-6-methyl-2h,5h,7h,8h-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl}phenoxy)-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,13(17),14-hexaene |
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Description | Thalifabine 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. Based on a literature review very few articles have been published on Thalifabine. |
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Structure | COC1=CC2=C(C[C@@H]3N(C)CCC4=C3C2=C(OC)C(OC)=C4OC)C(OC2=CC=C(C[C@@H]3N(C)CCC4=CC5=C(OCO5)C=C34)C=C2)=C1OC InChI=1S/C40H44N2O8/c1-41-14-12-23-17-31-32(49-21-48-31)19-26(23)29(41)16-22-8-10-24(11-9-22)50-37-28-18-30-34-25(13-15-42(30)2)36(44-4)40(47-7)39(46-6)35(34)27(28)20-33(43-3)38(37)45-5/h8-11,17,19-20,29-30H,12-16,18,21H2,1-7H3/t29-,30-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C40H44N2O8 |
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Average Mass | 680.7980 Da |
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Monoisotopic Mass | 680.30977 Da |
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IUPAC Name | (9S)-4,5,14,15,16-pentamethoxy-10-methyl-6-(4-{[(5S)-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl}phenoxy)-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,13(17),14-hexaene |
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Traditional Name | (9S)-4,5,14,15,16-pentamethoxy-10-methyl-6-(4-{[(5S)-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl}phenoxy)-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,13(17),14-hexaene |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC2=C(C[C@@H]3N(C)CCC4=C3C2=C(OC)C(OC)=C4OC)C(OC2=CC=C(C[C@@H]3N(C)CCC4=CC5=C(OCO5)C=C34)C=C2)=C1OC |
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InChI Identifier | InChI=1S/C40H44N2O8/c1-41-14-12-23-17-31-32(49-21-48-31)19-26(23)29(41)16-22-8-10-24(11-9-22)50-37-28-18-30-34-25(13-15-42(30)2)36(44-4)40(47-7)39(46-6)35(34)27(28)20-33(43-3)38(37)45-5/h8-11,17,19-20,29-30H,12-16,18,21H2,1-7H3/t29-,30-/m0/s1 |
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InChI Key | SMXTYFAIBBXFQO-KYJUHHDHSA-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 | Not Available |
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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
- Phenanthrene
- Benzoquinoline
- Diaryl ether
- Tetrahydroisoquinoline
- Quinoline
- Naphthalene
- Benzodioxole
- Phenoxy compound
- Phenol ether
- Anisole
- Aralkylamine
- Alkyl aryl ether
- Benzenoid
- Monocyclic benzene moiety
- Tertiary aliphatic amine
- Tertiary amine
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Ether
- Acetal
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen 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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