Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 03:36:23 UTC |
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Updated at | 2022-09-11 03:36:23 UTC |
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NP-MRD ID | NP0309184 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,3r,4z,8s,10s,11s)-4-ethylidene-8-[4-methoxy-2-(methoxyamino)phenyl]-13-oxa-6-azatetracyclo[6.5.0.0³,¹¹.0⁶,¹⁰]tridecan-7-one |
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Description | CHEMBL3597664 belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. (1r,3r,4z,8s,10s,11s)-4-ethylidene-8-[4-methoxy-2-(methoxyamino)phenyl]-13-oxa-6-azatetracyclo[6.5.0.0³,¹¹.0⁶,¹⁰]tridecan-7-one is found in Gelsemium elegans. Based on a literature review very few articles have been published on CHEMBL3597664. |
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Structure | CONC1=CC(OC)=CC=C1[C@@]12C[C@H]3[C@H]4CO[C@@H]1C[C@H]4\C(CN3C2=O)=C\C InChI=1S/C21H26N2O4/c1-4-12-10-23-18-9-21(20(23)24,19-8-14(12)15(18)11-27-19)16-6-5-13(25-2)7-17(16)22-26-3/h4-7,14-15,18-19,22H,8-11H2,1-3H3/b12-4+/t14-,15-,18-,19+,21-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C21H26N2O4 |
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Average Mass | 370.4490 Da |
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Monoisotopic Mass | 370.18926 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | CONC1=CC(OC)=CC=C1[C@@]12C[C@H]3[C@H]4CO[C@@H]1C[C@H]4\C(CN3C2=O)=C\C |
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InChI Identifier | InChI=1S/C21H26N2O4/c1-4-12-10-23-18-9-21(20(23)24,19-8-14(12)15(18)11-27-19)16-6-5-13(25-2)7-17(16)22-26-3/h4-7,14-15,18-19,22H,8-11H2,1-3H3/b12-4+/t14-,15-,18-,19+,21-/m0/s1 |
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InChI Key | TWUIIOHPTBVCEV-HLKYCOTLSA-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 phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyrrolidines |
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Sub Class | Phenylpyrrolidines |
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Direct Parent | Phenylpyrrolidines |
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Alternative Parents | |
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Substituents | - 3-phenylpyrrolidine
- Methoxyaniline
- Indolizidine
- Phenoxy compound
- N-phenylhydroxylamine
- 1-hydroxylamino, 4-unsubstituted benzenoid
- 1-hydroxylamino, 2-unsubstituted benzenoid
- Anisole
- Phenol ether
- Methoxybenzene
- Alkyl aryl ether
- Oxepane
- Monocyclic benzene moiety
- Benzenoid
- N-alkylpyrrolidine
- Piperidine
- 2-pyrrolidone
- Oxane
- Pyrrolidone
- Tertiary carboxylic acid amide
- Pyrrole
- Lactam
- Carboxamide group
- N-organohydroxylamine
- Azacycle
- Oxacycle
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organic nitrogen compound
- 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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