Record Information |
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Version | 2.0 |
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Created at | 2022-09-06 08:53:50 UTC |
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Updated at | 2022-09-06 08:53:50 UTC |
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NP-MRD ID | NP0229012 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl (1s,12r,14s,15e,18s)-15-ethylidene-12-methoxy-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate |
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Description | Methyl (1S,12R,14S,15E,18S)-15-ethylidene-12-methoxy-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]Octadeca-3(11),4,6,8-tetraene-18-carboxylate belongs to the class of organic compounds known as vobasan alkaloids. These are alkaloids containing the vobasan skeleton. methyl (1s,12r,14s,15e,18s)-15-ethylidene-12-methoxy-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate is found in Hunteria zeylanica. Based on a literature review very few articles have been published on methyl (1S,12R,14S,15E,18S)-15-ethylidene-12-methoxy-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]Octadeca-3(11),4,6,8-tetraene-18-carboxylate. |
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Structure | CO[C@@H]1C[C@H]2[C@@H]([C@H](CC3=C1NC1=CC=CC=C31)N(C)C\C2=C\C)C(=O)OC InChI=1S/C22H28N2O3/c1-5-13-12-24(2)18-10-16-14-8-6-7-9-17(14)23-21(16)19(26-3)11-15(13)20(18)22(25)27-4/h5-9,15,18-20,23H,10-12H2,1-4H3/b13-5-/t15-,18+,19-,20+/m1/s1 |
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Synonyms | Value | Source |
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Methyl (1S,12R,14S,15E,18S)-15-ethylidene-12-methoxy-17-methyl-10,17-diazatetracyclo[12.3.1.0,.0,]octadeca-3(11),4,6,8-tetraene-18-carboxylic acid | Generator |
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Chemical Formula | C22H28N2O3 |
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Average Mass | 368.4770 Da |
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Monoisotopic Mass | 368.20999 Da |
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IUPAC Name | methyl (1S,12R,14S,15E,18S)-15-ethylidene-12-methoxy-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraene-18-carboxylate |
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Traditional Name | methyl (1S,12R,14S,15E,18S)-15-ethylidene-12-methoxy-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraene-18-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | CO[C@@H]1C[C@H]2[C@@H]([C@H](CC3=C1NC1=CC=CC=C31)N(C)C\C2=C\C)C(=O)OC |
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InChI Identifier | InChI=1S/C22H28N2O3/c1-5-13-12-24(2)18-10-16-14-8-6-7-9-17(14)23-21(16)19(26-3)11-15(13)20(18)22(25)27-4/h5-9,15,18-20,23H,10-12H2,1-4H3/b13-5-/t15-,18+,19-,20+/m1/s1 |
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InChI Key | FPYWPRHZJJOPJP-BHOIVNOISA-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 vobasan alkaloids. These are alkaloids containing the vobasan skeleton. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | Vobasan alkaloids |
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Sub Class | Not Available |
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Direct Parent | Vobasan alkaloids |
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Alternative Parents | |
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Substituents | - Vobasan skeleton
- 3-alkylindole
- Indole
- Indole or derivatives
- Piperidinecarboxylic acid
- Aralkylamine
- Piperidine
- Benzenoid
- Heteroaromatic compound
- Methyl ester
- Pyrrole
- Amino acid or derivatives
- Carboxylic acid ester
- Tertiary aliphatic amine
- Tertiary amine
- Carboxylic acid derivative
- Dialkyl ether
- Ether
- Monocarboxylic acid or derivatives
- Azacycle
- Organoheterocyclic compound
- Organic oxide
- Organic nitrogen compound
- Hydrocarbon derivative
- Carbonyl group
- Organonitrogen compound
- Organooxygen compound
- Amine
- Organic oxygen 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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