Record Information |
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Version | 2.0 |
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Created at | 2022-09-11 22:58:34 UTC |
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Updated at | 2022-09-11 22:58:35 UTC |
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NP-MRD ID | NP0321002 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3r,4s)-3-[(2r)-1-methylpyrrolidin-2-yl]-1,2-dithiolan-4-ol |
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Description | 121702-93-0 Belongs to the class of organic compounds known as n-alkylpyrrolidines. N-alkylpyrrolidines are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. (3r,4s)-3-[(2r)-1-methylpyrrolidin-2-yl]-1,2-dithiolan-4-ol is found in Cassipourea guianensis. Based on a literature review very few articles have been published on 121702-93-0. |
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Structure | CN1CCC[C@@H]1[C@H]1SSC[C@@H]1O InChI=1S/C8H15NOS2/c1-9-4-2-3-6(9)8-7(10)5-11-12-8/h6-8,10H,2-5H2,1H3/t6-,7+,8-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C8H15NOS2 |
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Average Mass | 205.3300 Da |
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Monoisotopic Mass | 205.05951 Da |
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IUPAC Name | (3R,4S)-3-[(2R)-1-methylpyrrolidin-2-yl]-1,2-dithiolan-4-ol |
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Traditional Name | (3R,4S)-3-[(2R)-1-methylpyrrolidin-2-yl]-1,2-dithiolan-4-ol |
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CAS Registry Number | Not Available |
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SMILES | CN1CCC[C@@H]1[C@H]1SSC[C@@H]1O |
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InChI Identifier | InChI=1S/C8H15NOS2/c1-9-4-2-3-6(9)8-7(10)5-11-12-8/h6-8,10H,2-5H2,1H3/t6-,7+,8-/m1/s1 |
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InChI Key | BHJXMJSQJLEOMC-GJMOJQLCSA-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 n-alkylpyrrolidines. N-alkylpyrrolidines are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. 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 | N-alkylpyrrolidines |
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Direct Parent | N-alkylpyrrolidines |
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Alternative Parents | |
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Substituents | - N-alkylpyrrolidine
- Dithiolane
- 1,2-dithiolane
- Organic disulfide
- Secondary alcohol
- Tertiary amine
- Tertiary aliphatic amine
- Azacycle
- Organic nitrogen compound
- Amine
- Organooxygen compound
- Organonitrogen compound
- Alcohol
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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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