Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 09:25:55 UTC |
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Updated at | 2022-09-09 09:25:55 UTC |
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NP-MRD ID | NP0282553 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3-methoxy-4,4'-dimethyl-11'-(4-methyl-5-oxooxolan-2-yl)-10'-azaspiro[furan-2,2'-tricyclo[8.3.0.0¹,⁵]tridecan]-4'-ene-3',5-dione |
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Description | 3-Methoxy-4,4'-dimethyl-11'-(4-methyl-5-oxooxolan-2-yl)-5H-10'-azaspiro[furan-2,2'-tricyclo[8.3.0.0¹,⁵]Tridecan]-4'-ene-3',5-dione belongs to the class of organic compounds known as azepanes. These are organic compounds containing a saturated seven member heterocycle, with one nitrogen atom. 3-methoxy-4,4'-dimethyl-11'-(4-methyl-5-oxooxolan-2-yl)-10'-azaspiro[furan-2,2'-tricyclo[8.3.0.0¹,⁵]tridecan]-4'-ene-3',5-dione is found in Stemona japonica, Stemona kerrii and Stemona sessilifolia. 3-Methoxy-4,4'-dimethyl-11'-(4-methyl-5-oxooxolan-2-yl)-5H-10'-azaspiro[furan-2,2'-tricyclo[8.3.0.0¹,⁵]Tridecan]-4'-ene-3',5-dione is a very strong basic compound (based on its pKa). |
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Structure | COC1=C(C)C(=O)OC11C(=O)C(C)=C2CCCCN3C(CCC123)C1CC(C)C(=O)O1 InChI=1S/C23H29NO6/c1-12-11-17(29-20(12)26)16-8-9-22-15(7-5-6-10-24(16)22)13(2)18(25)23(22)19(28-4)14(3)21(27)30-23/h12,16-17H,5-11H2,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C23H29NO6 |
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Average Mass | 415.4860 Da |
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Monoisotopic Mass | 415.19949 Da |
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IUPAC Name | 3-methoxy-4,4'-dimethyl-11'-(4-methyl-5-oxooxolan-2-yl)-5H-10'-azaspiro[furan-2,2'-tricyclo[8.3.0.0¹,⁵]tridecan]-4'-ene-3',5-dione |
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Traditional Name | 3-methoxy-4,4'-dimethyl-11'-(4-methyl-5-oxooxolan-2-yl)-10'-azaspiro[furan-2,2'-tricyclo[8.3.0.0¹,⁵]tridecan]-4'-ene-3',5-dione |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(C)C(=O)OC11C(=O)C(C)=C2CCCCN3C(CCC123)C1CC(C)C(=O)O1 |
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InChI Identifier | InChI=1S/C23H29NO6/c1-12-11-17(29-20(12)26)16-8-9-22-15(7-5-6-10-24(16)22)13(2)18(25)23(22)19(28-4)14(3)21(27)30-23/h12,16-17H,5-11H2,1-4H3 |
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InChI Key | SKYPPFSYUDCEQR-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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as azepanes. These are organic compounds containing a saturated seven member heterocycle, with one nitrogen atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Azepanes |
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Sub Class | Not Available |
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Direct Parent | Azepanes |
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Alternative Parents | |
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Substituents | - Azepane
- Alpha-acyloxy ketone
- 2-furanone
- Dicarboxylic acid or derivatives
- Gamma butyrolactone
- N-alkylpyrrolidine
- Dihydrofuran
- Oxolane
- Pyrrolidine
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Vinylogous ester
- Tertiary aliphatic amine
- Tertiary amine
- Amino acid or derivatives
- Lactone
- Ketone
- Carboxylic acid ester
- Azacycle
- Oxacycle
- Carboxylic acid derivative
- Amine
- Organopnictogen compound
- Organic oxide
- Organonitrogen compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organooxygen compound
- Carbonyl group
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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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