| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-03 13:13:01 UTC |
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| Updated at | 2022-09-03 13:13:01 UTC |
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| NP-MRD ID | NP0175687 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1r,10s,12r,13z,18s)-13-ethylidene-4-methoxy-18-(methoxycarbonyl)-8-methyl-8,15-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵]octadeca-2,4,6-trien-15-ium-15-olate |
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| Description | Methyl (1R,10S,12R,13Z,18S)-13-ethylidene-4-methoxy-8-methyl-15-oxo-8,15λ⁵-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵]Octadeca-2(7),3,5-triene-18-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. (1r,10s,12r,13z,18s)-13-ethylidene-4-methoxy-18-(methoxycarbonyl)-8-methyl-8,15-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵]octadeca-2,4,6-trien-15-ium-15-olate is found in Alstonia angustifolia. Based on a literature review very few articles have been published on methyl (1R,10S,12R,13Z,18S)-13-ethylidene-4-methoxy-8-methyl-15-oxo-8,15λ⁵-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵]Octadeca-2(7),3,5-triene-18-carboxylate. |
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| Structure | COC(=O)[C@H]1[C@H]2C[C@H]3C4N(C)C5=CC=C(OC)C=C5[C@@]14CC[N+]3([O-])C\C2=C/C InChI=1S/C22H28N2O4/c1-5-13-12-24(26)9-8-22-16-10-14(27-3)6-7-17(16)23(2)20(22)18(24)11-15(13)19(22)21(25)28-4/h5-7,10,15,18-20H,8-9,11-12H2,1-4H3/b13-5+/t15-,18-,19+,20?,22-,24?/m0/s1 |
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| Synonyms | | Value | Source |
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| Methyl (1R,10S,12R,13Z,18S)-13-ethylidene-4-methoxy-8-methyl-15-oxo-8,15-diazapentacyclo[10.5.1.0,.0,.0,]octadeca-2(7),3,5-triene-18-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 | (1R,10S,12R,13Z,18S)-13-ethylidene-4-methoxy-18-(methoxycarbonyl)-8-methyl-8,15-diazapentacyclo[10.5.1.0^{1,9}.0^{2,7}.0^{10,15}]octadeca-2,4,6-trien-15-ium-15-olate |
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| Traditional Name | (1R,10S,12R,13Z,18S)-13-ethylidene-4-methoxy-18-(methoxycarbonyl)-8-methyl-8,15-diazapentacyclo[10.5.1.0^{1,9}.0^{2,7}.0^{10,15}]octadeca-2,4,6-trien-15-ium-15-olate |
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| CAS Registry Number | Not Available |
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| SMILES | COC(=O)[C@H]1[C@H]2C[C@H]3C4N(C)C5=CC=C(OC)C=C5[C@@]14CC[N+]3([O-])C\C2=C/C |
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| InChI Identifier | InChI=1S/C22H28N2O4/c1-5-13-12-24(26)9-8-22-16-10-14(27-3)6-7-17(16)23(2)20(22)18(24)11-15(13)19(22)21(25)28-4/h5-7,10,15,18-20H,8-9,11-12H2,1-4H3/b13-5+/t15-,18-,19+,20?,22-,24?/m0/s1 |
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| InChI Key | JNZLOBNRRLPTPF-QOBKOKPOSA-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 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 | - Carbazole
- Beta-carboline
- Quinolizidine
- Phenol ether
- Tertiary aliphatic/aromatic amine
- Anisole
- Dialkylarylamine
- Alkyl aryl ether
- Aralkylamine
- Piperidine
- Benzenoid
- Methyl ester
- Trialkyl amine oxide
- Tertiary amine
- Amino acid or derivatives
- Carboxylic acid ester
- Trisubstituted n-oxide
- Ether
- N-oxide
- Carboxylic acid derivative
- Azacycle
- Monocarboxylic acid or derivatives
- Organic nitrogen compound
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen compound
- Carbonyl group
- Organic salt
- Hydrocarbon derivative
- Organic oxide
- Amine
- Organic cation
- 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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