Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 14:40:36 UTC |
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Updated at | 2022-09-05 14:40:36 UTC |
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NP-MRD ID | NP0215166 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl 12-ethyl-4-[(13z)-13-ethylidene-18-(methoxycarbonyl)-4-oxo-8,15-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0⁹,¹⁵]octadeca-2,5,7-trien-5-yl]-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5,9-tetraene-10-carboxylate |
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Description | Vincarubine belongs to the class of organic compounds known as aspidospermatan-type alkaloids. These are tryptophan-derived alkaloids that are derived from the fusion of tryptamine and a terpene unit (generally either 9 or 10 carbons). Aspidospermine and aspidospermidine (along with tabersonine) are the archetypical members of the Aspidosperma alkaloids. methyl 12-ethyl-4-[(13z)-13-ethylidene-18-(methoxycarbonyl)-4-oxo-8,15-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0⁹,¹⁵]octadeca-2,5,7-trien-5-yl]-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5,9-tetraene-10-carboxylate is found in Vinca minor. Based on a literature review very few articles have been published on Vincarubine. |
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Structure | CCC12CCCN3CCC4(C13)C1=C(C=C(OC)C(=C1)C1=CC3=NC56CCC7C(C(=O)OC)C5(CCN6C\C7=C/C)C3=CC1=O)N(C)C4=C(C2)C(=O)OC InChI=1S/C43H50N4O6/c1-7-24-23-47-17-14-42-29-20-33(48)26(19-31(29)44-43(42,47)12-10-25(24)35(42)38(50)53-6)27-18-30-32(21-34(27)51-4)45(3)36-28(37(49)52-5)22-40(8-2)11-9-15-46-16-13-41(30,36)39(40)46/h7,18-21,25,35,39H,8-17,22-23H2,1-6H3/b24-7+ |
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Synonyms | Not Available |
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Chemical Formula | C43H50N4O6 |
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Average Mass | 718.8950 Da |
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Monoisotopic Mass | 718.37304 Da |
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IUPAC Name | methyl 12-ethyl-4-[(13Z)-13-ethylidene-18-(methoxycarbonyl)-4-oxo-8,15-diazapentacyclo[10.5.1.0^{1,9}.0^{2,7}.0^{9,15}]octadeca-2,5,7-trien-5-yl]-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5,9-tetraene-10-carboxylate |
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Traditional Name | methyl 12-ethyl-4-[(13Z)-13-ethylidene-18-(methoxycarbonyl)-4-oxo-8,15-diazapentacyclo[10.5.1.0^{1,9}.0^{2,7}.0^{9,15}]octadeca-2,5,7-trien-5-yl]-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5,9-tetraene-10-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | CCC12CCCN3CCC4(C13)C1=C(C=C(OC)C(=C1)C1=CC3=NC56CCC7C(C(=O)OC)C5(CCN6C\C7=C/C)C3=CC1=O)N(C)C4=C(C2)C(=O)OC |
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InChI Identifier | InChI=1S/C43H50N4O6/c1-7-24-23-47-17-14-42-29-20-33(48)26(19-31(29)44-43(42,47)12-10-25(24)35(42)38(50)53-6)27-18-30-32(21-34(27)51-4)45(3)36-28(37(49)52-5)22-40(8-2)11-9-15-46-16-13-41(30,36)39(40)46/h7,18-21,25,35,39H,8-17,22-23H2,1-6H3/b24-7+ |
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InChI Key | CLSRDWBICGYSOB-HCBMXOAHSA-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 aspidospermatan-type alkaloids. These are tryptophan-derived alkaloids that are derived from the fusion of tryptamine and a terpene unit (generally either 9 or 10 carbons). Aspidospermine and aspidospermidine (along with tabersonine) are the archetypical members of the Aspidosperma alkaloids. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | Aspidospermatan-type alkaloids |
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Sub Class | Not Available |
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Direct Parent | Aspidospermatan-type alkaloids |
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Alternative Parents | |
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Substituents | - Aspidosperma alkaloid
- Plumeran-type alkaloid
- Carbazole
- Indolizidine
- Indole or derivatives
- Tertiary aliphatic/aromatic amine
- Anisole
- Aralkylamine
- Azepane
- Alkyl aryl ether
- Benzenoid
- N-alkylpyrrolidine
- Piperidine
- Dicarboxylic acid or derivatives
- Vinylogous amide
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Methyl ester
- Pyrroline
- Pyrrolidine
- Cyclic ketone
- Tertiary aliphatic amine
- Tertiary amine
- Ketone
- Ketimine
- Carboxylic acid ester
- Amino acid or derivatives
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Ether
- Enamine
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Imine
- Carbonyl group
- 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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