| Record Information |
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| Version | 2.0 |
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| Created at | 2021-06-21 00:24:40 UTC |
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| Updated at | 2021-06-30 00:18:11 UTC |
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| NP-MRD ID | NP0042846 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | tuberostemoline B |
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| Provided By | JEOL Database |
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| Description | Tuberostemoline B belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. tuberostemoline B is found in Stemona tuberosa. tuberostemoline B was first documented in 2014 (Gao, Y., et al.). Based on a literature review very few articles have been published on Tuberostemoline B. |
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| Structure | [H]O[C@]1([H])[C@]2([H])[C@]([H])(C(=O)O[C@]22C(=O)N(C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)[C@@]1([H])C([H])([H])C([H])([H])[H])C([H])([H])[H] InChI=1S/C17H25NO5/c1-3-11-12(19)6-4-5-8-18-9-7-17(16(18)22)13(14(11)20)10(2)15(21)23-17/h10-11,13-14,20H,3-9H2,1-2H3/t10-,11-,13+,14+,17+/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C17H25NO5 |
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| Average Mass | 323.3890 Da |
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| Monoisotopic Mass | 323.17327 Da |
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| IUPAC Name | (1S,4R,5S,6R,7S)-7-ethyl-6-hydroxy-4-methyl-2-oxa-13-azatricyclo[11.2.1.0^{1,5}]hexadecane-3,8,16-trione |
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| Traditional Name | (1S,4R,5S,6R,7S)-7-ethyl-6-hydroxy-4-methyl-2-oxa-13-azatricyclo[11.2.1.0^{1,5}]hexadecane-3,8,16-trione |
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| CAS Registry Number | Not Available |
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| SMILES | [H]O[C@]1([H])[C@]2([H])[C@]([H])(C(=O)O[C@]22C(=O)N(C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)[C@@]1([H])C([H])([H])C([H])([H])[H])C([H])([H])[H] |
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| InChI Identifier | InChI=1S/C17H25NO5/c1-3-11-12(19)6-4-5-8-18-9-7-17(16(18)22)13(14(11)20)10(2)15(21)23-17/h10-11,13-14,20H,3-9H2,1-2H3/t10-,11-,13+,14+,17+/m1/s1 |
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| InChI Key | VZKGMGRBYGXXIX-RTDVULAYSA-N |
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| Experimental Spectra |
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| | Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | Predicted Spectra |
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| Not Available | | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | | Species Name | Source | Reference |
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| Stemona tuberosa | JEOL database | - Gao, Y., et al. J. Tetrahedron 70, 967 (2014)
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Lactones |
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| Sub Class | Gamma butyrolactones |
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| Direct Parent | Gamma butyrolactones |
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| Alternative Parents | |
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| Substituents | - Gamma butyrolactone
- Pyrrolidone
- 2-pyrrolidone
- N-alkylpyrrolidine
- Oxolane
- Pyrrolidine
- Tertiary carboxylic acid amide
- Cyclic ketone
- Carboxamide group
- Secondary alcohol
- Carboxylic acid ester
- Ketone
- Lactam
- Oxacycle
- Azacycle
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Organic nitrogen compound
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Organonitrogen compound
- Organooxygen compound
- Alcohol
- 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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