Record Information |
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Version | 2.0 |
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Created at | 2024-05-08 21:45:06 UTC |
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Updated at | 2024-09-03 04:21:08 UTC |
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NP-MRD ID | NP0333082 |
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Natural Product DOI | https://doi.org/10.57994/2381 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | ajucampylanoid Q |
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Description | Ajucampylanoid Q belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. ajucampylanoid Q was first documented in 2023 (PMID: 37566645). Based on a literature review very few articles have been published on ajucampylanoid Q. |
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Structure | [H][C@]12CCC[C@]3(CO3)[C@]1(COC(C)=O)[C@@H](O)C[C@@H](C)[C@]2(C)CCC1=CC(OC)OC1=O InChI=1S/C23H34O7/c1-14-10-18(25)23(13-28-15(2)24)17(6-5-8-22(23)12-29-22)21(14,3)9-7-16-11-19(27-4)30-20(16)26/h11,14,17-19,25H,5-10,12-13H2,1-4H3/t14-,17-,18+,19?,21+,22+,23+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C23H34O7 |
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Average Mass | 422.5180 Da |
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Monoisotopic Mass | 422.23045 Da |
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IUPAC Name | [(1R,4aR,5S,6R,8S,8aR)-8-hydroxy-5-[2-(5-methoxy-2-oxo-2,5-dihydrofuran-3-yl)ethyl]-5,6-dimethyl-octahydro-2H-spiro[naphthalene-1,2'-oxiran]-8a-yl]methyl acetate |
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Traditional Name | (1R,4aR,5S,6R,8S,8aR)-8-hydroxy-5-[2-(5-methoxy-2-oxo-5H-furan-3-yl)ethyl]-5,6-dimethyl-hexahydro-2H-spiro[naphthalene-1,2'-oxiran]-8a-ylmethyl acetate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@]12CCC[C@]3(CO3)[C@]1(COC(C)=O)[C@@H](O)C[C@@H](C)[C@]2(C)CCC1=CC(OC)OC1=O |
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InChI Identifier | InChI=1S/C23H34O7/c1-14-10-18(25)23(13-28-15(2)24)17(6-5-8-22(23)12-29-22)21(14,3)9-7-16-11-19(27-4)30-20(16)26/h11,14,17-19,25H,5-10,12-13H2,1-4H3/t14-,17-,18+,19?,21+,22+,23+/m1/s1 |
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InChI Key | QWYIPUHTKBEREI-LDSWVEIGSA-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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ROESY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | pengsh56@mail2.sysu.edu.cn | Not Available | Not Available | 2024-05-08 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | pengsh56@mail2.sysu.edu.cn | Not Available | Not Available | 2024-05-08 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | pengsh56@mail2.sysu.edu.cn | Not Available | Not Available | 2024-05-08 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | pengsh56@mail2.sysu.edu.cn | Not Available | Not Available | 2024-05-08 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental) | pengsh56@mail2.sysu.edu.cn | Not Available | Not Available | 2024-05-08 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental) | pengsh56@mail2.sysu.edu.cn | Not Available | Not Available | 2024-05-08 | View Spectrum |
| Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| 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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campylantha | | |
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Chemical Taxonomy |
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Description | This compound belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Terpene lactones |
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Direct Parent | Diterpene lactones |
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Alternative Parents | |
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Substituents | - Diterpenoid
- Diterpene lactone
- Fatty alcohol ester
- Fatty acid ester
- Fatty acyl
- Dicarboxylic acid or derivatives
- 2-furanone
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Dihydrofuran
- Cyclic alcohol
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- 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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