| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 15:23:56 UTC |
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| Updated at | 2022-09-12 15:23:56 UTC |
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| NP-MRD ID | NP0330239 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | methyl 17-hydroxy-6-methoxy-10,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-3(11),4,6,8-tetraene-16-carboxylate |
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| Description | Methyl 17-hydroxy-6-methoxy-10,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]Henicosa-3(11),4(9),5,7-tetraene-16-carboxylate belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety. Methyl 17-hydroxy-6-methoxy-10,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]Henicosa-3(11),4(9),5,7-tetraene-16-carboxylate is a very strong basic compound (based on its pKa). |
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| Structure | COC(=O)C1C(O)CCC2CC3CC4=C(CN3CC12)NC1=CC=C(OC)C=C41 InChI=1S/C22H28N2O4/c1-27-14-4-5-18-16(9-14)15-8-13-7-12-3-6-20(25)21(22(26)28-2)17(12)10-24(13)11-19(15)23-18/h4-5,9,12-13,17,20-21,23,25H,3,6-8,10-11H2,1-2H3 |
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| Synonyms | | Value | Source |
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| Methyl 17-hydroxy-6-methoxy-10,13-diazapentacyclo[11.8.0.0,.0,.0,]henicosa-3(11),4(9),5,7-tetraene-16-carboxylic acid | Generator | | Methyl 17-hydroxy-6-methoxy-10,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-3(11),4(9),5,7-tetraene-16-carboxylic acid | Generator |
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| Chemical Formula | C22H28N2O4 |
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| Average Mass | 384.4760 Da |
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| Monoisotopic Mass | 384.20491 Da |
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| IUPAC Name | methyl 17-hydroxy-6-methoxy-10,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-3(11),4,6,8-tetraene-16-carboxylate |
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| Traditional Name | methyl 17-hydroxy-6-methoxy-10,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-3(11),4,6,8-tetraene-16-carboxylate |
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| CAS Registry Number | Not Available |
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| SMILES | COC(=O)C1C(O)CCC2CC3CC4=C(CN3CC12)NC1=CC=C(OC)C=C41 |
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| InChI Identifier | InChI=1S/C22H28N2O4/c1-27-14-4-5-18-16(9-14)15-8-13-7-12-3-6-20(25)21(22(26)28-2)17(12)10-24(13)11-19(15)23-18/h4-5,9,12-13,17,20-21,23,25H,3,6-8,10-11H2,1-2H3 |
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| InChI Key | IJSBYCUQBXKLMJ-UHFFFAOYSA-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 beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Indoles and derivatives |
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| Sub Class | Pyridoindoles |
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| Direct Parent | Beta carbolines |
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| Alternative Parents | |
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| Substituents | - Beta-carboline
- 3-alkylindole
- Indole
- Anisole
- Alkyl aryl ether
- Beta-hydroxy acid
- Aralkylamine
- Hydroxy acid
- Benzenoid
- Piperidine
- Cyclic alcohol
- Heteroaromatic compound
- Methyl ester
- Pyrrole
- Amino acid or derivatives
- Tertiary aliphatic amine
- Carboxylic acid ester
- Tertiary amine
- Secondary alcohol
- Azacycle
- Carboxylic acid derivative
- Ether
- Monocarboxylic acid or derivatives
- Alcohol
- Organonitrogen compound
- Organooxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Amine
- Organic nitrogen 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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