Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 12:25:50 UTC |
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Updated at | 2022-09-02 12:25:51 UTC |
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NP-MRD ID | NP0155381 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3-[2-(6,7-dichloro-5,5,8a-trimethyl-2-methylidene-4-oxo-hexahydronaphthalen-1-yl)-1-hydroxyethyl]-5-hydroxy-3,4-dihydropyrrol-2-one |
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Description | 3-[2-(6,7-Dichloro-5,5,8a-trimethyl-2-methylidene-4-oxo-decahydronaphthalen-1-yl)-1-hydroxyethyl]-5-hydroxy-3,4-dihydro-2H-pyrrol-2-one belongs to the class of organic compounds known as pyrrolidine-2-ones. These are pyrrolidines which bear a C=O group at position 2 of the pyrrolidine ring. 3-[2-(6,7-dichloro-5,5,8a-trimethyl-2-methylidene-4-oxo-hexahydronaphthalen-1-yl)-1-hydroxyethyl]-5-hydroxy-3,4-dihydropyrrol-2-one is found in Pleurobranchus albiguttatus. 3-[2-(6,7-Dichloro-5,5,8a-trimethyl-2-methylidene-4-oxo-decahydronaphthalen-1-yl)-1-hydroxyethyl]-5-hydroxy-3,4-dihydro-2H-pyrrol-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1(C)C(Cl)C(Cl)CC2(C)C(CC(O)C3CC(=O)NC3=O)C(=C)CC(=O)C12 InChI=1S/C20H27Cl2NO4/c1-9-5-14(25)16-19(2,3)17(22)12(21)8-20(16,4)11(9)7-13(24)10-6-15(26)23-18(10)27/h10-13,16-17,24H,1,5-8H2,2-4H3,(H,23,26,27) |
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Synonyms | Not Available |
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Chemical Formula | C20H27Cl2NO4 |
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Average Mass | 416.3400 Da |
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Monoisotopic Mass | 415.13171 Da |
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IUPAC Name | 3-[2-(6,7-dichloro-5,5,8a-trimethyl-2-methylidene-4-oxo-decahydronaphthalen-1-yl)-1-hydroxyethyl]pyrrolidine-2,5-dione |
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Traditional Name | 3-[2-(6,7-dichloro-5,5,8a-trimethyl-2-methylidene-4-oxo-hexahydronaphthalen-1-yl)-1-hydroxyethyl]pyrrolidine-2,5-dione |
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CAS Registry Number | Not Available |
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SMILES | CC1(C)C(Cl)C(Cl)CC2(C)C(CC(O)C3CC(=O)NC3=O)C(=C)CC(=O)C12 |
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InChI Identifier | InChI=1S/C20H27Cl2NO4/c1-9-5-14(25)16-19(2,3)17(22)12(21)8-20(16,4)11(9)7-13(24)10-6-15(26)23-18(10)27/h10-13,16-17,24H,1,5-8H2,2-4H3,(H,23,26,27) |
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InChI Key | LPCYCSPVBDLYAI-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 pyrrolidine-2-ones. These are pyrrolidines which bear a C=O group at position 2 of the pyrrolidine ring. |
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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 | Pyrrolidones |
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Direct Parent | Pyrrolidine-2-ones |
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Alternative Parents | |
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Substituents | - 2-pyrrolidone
- Carboxylic acid imide
- Dicarboximide
- Carboxylic acid imide, n-unsubstituted
- Ketone
- Lactam
- Secondary alcohol
- Carboxylic acid derivative
- Azacycle
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Alcohol
- Carbonyl group
- Alkyl halide
- Alkyl chloride
- Organooxygen compound
- 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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