Record Information |
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Version | 2.0 |
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Created at | 2022-09-05 22:17:21 UTC |
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Updated at | 2022-09-05 22:17:21 UTC |
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NP-MRD ID | NP0220862 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl (1s,11r,12s,17r)-12-acetyl-6-hydroxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carboxylate |
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Description | Methyl (1S,11R,12S,17R)-12-acetyl-6-hydroxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]Octadeca-2(7),3,5,9-tetraene-10-carboxylate belongs to the class of organic compounds known as strychnos alkaloids. These are alkaloids having a core structure based on the strychnan, stemmadenine (seco-curan), or the akuammicine (curan) skeleton. Based on a literature review very few articles have been published on methyl (1S,11R,12S,17R)-12-acetyl-6-hydroxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]Octadeca-2(7),3,5,9-tetraene-10-carboxylate. |
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Structure | COC(=O)C1=C2NC3=C(O)C=CC=C3[C@]22CCN3C[C@H]([C@H]1C[C@H]23)C(C)=O InChI=1S/C20H22N2O4/c1-10(23)12-9-22-7-6-20-13-4-3-5-14(24)17(13)21-18(20)16(19(25)26-2)11(12)8-15(20)22/h3-5,11-12,15,21,24H,6-9H2,1-2H3/t11-,12+,15-,20+/m1/s1 |
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Synonyms | Value | Source |
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Methyl (1S,11R,12S,17R)-12-acetyl-6-hydroxy-8,14-diazapentacyclo[9.5.2.0,.0,.0,]octadeca-2(7),3,5,9-tetraene-10-carboxylic acid | Generator |
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Chemical Formula | C20H22N2O4 |
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Average Mass | 354.4060 Da |
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Monoisotopic Mass | 354.15796 Da |
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IUPAC Name | methyl (1S,11R,12S,17R)-12-acetyl-6-hydroxy-8,14-diazapentacyclo[9.5.2.0^{1,9}.0^{2,7}.0^{14,17}]octadeca-2,4,6,9-tetraene-10-carboxylate |
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Traditional Name | methyl (1S,11R,12S,17R)-12-acetyl-6-hydroxy-8,14-diazapentacyclo[9.5.2.0^{1,9}.0^{2,7}.0^{14,17}]octadeca-2,4,6,9-tetraene-10-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C1=C2NC3=C(O)C=CC=C3[C@]22CCN3C[C@H]([C@H]1C[C@H]23)C(C)=O |
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InChI Identifier | InChI=1S/C20H22N2O4/c1-10(23)12-9-22-7-6-20-13-4-3-5-14(24)17(13)21-18(20)16(19(25)26-2)11(12)8-15(20)22/h3-5,11-12,15,21,24H,6-9H2,1-2H3/t11-,12+,15-,20+/m1/s1 |
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InChI Key | LNRAHCYSFBURKI-NSQZSPDQSA-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 strychnos alkaloids. These are alkaloids having a core structure based on the strychnan, stemmadenine (seco-curan), or the akuammicine (curan) skeleton. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | Strychnos alkaloids |
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Sub Class | Not Available |
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Direct Parent | Strychnos alkaloids |
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Alternative Parents | |
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Substituents | - Strychnan skeleton
- Akuammicine-skeleton
- Stemmadenine-skeleton
- Carbazole
- Indole or derivatives
- Dihydroindole
- Indolizidine
- Aralkylamine
- Phenol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Beta-aminoketone
- Benzenoid
- Piperidine
- N-alkylpyrrolidine
- Vinylogous amide
- Alpha,beta-unsaturated carboxylic ester
- Pyrrolidine
- Enoate ester
- Methyl ester
- Tertiary aliphatic amine
- Tertiary amine
- Carboxylic acid ester
- Amino acid or derivatives
- Ketone
- Azacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Enamine
- Monocarboxylic acid or derivatives
- Organic nitrogen compound
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Amine
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- 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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