Record Information |
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Version | 2.0 |
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Created at | 2024-01-11 16:18:29 UTC |
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Updated at | 2024-09-03 04:18:57 UTC |
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NP-MRD ID | NP0332360 |
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Natural Product DOI | https://doi.org/10.57994/1575 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Sinucycloamtin C |
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Description | Sinucycloamtin C belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Sinucycloamtin C was first documented in 2024 (PMID: 38159620). Based on a literature review very few articles have been published on Sinucycloamtin C. |
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Structure | [H][C@]12CC[C@H](C)C3=C1C1=C(CC(C)(C)[C@@H](O)[C@]1([H])[C@@H](OC(C)=O)[C@@H]2C)C=C3 InChI=1S/C22H30O3/c1-11-6-8-16-12(2)20(25-13(3)23)19-17-14(7-9-15(11)18(16)17)10-22(4,5)21(19)24/h7,9,11-12,16,19-21,24H,6,8,10H2,1-5H3/t11-,12+,16+,19-,20-,21-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C22H30O3 |
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Average Mass | 342.4790 Da |
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Monoisotopic Mass | 342.21949 Da |
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IUPAC Name | (3S,3aR,4S,5R,5aR,8S)-3-hydroxy-2,2,5,8-tetramethyl-1,2,3,3a,4,5,5a,6,7,8-decahydropyren-4-yl acetate |
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Traditional Name | (3S,3aR,4S,5R,5aR,8S)-3-hydroxy-2,2,5,8-tetramethyl-3,3a,4,5,5a,6,7,8-octahydro-1H-pyren-4-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@]12CC[C@H](C)C3=C1C1=C(CC(C)(C)[C@@H](O)[C@]1([H])[C@@H](OC(C)=O)[C@@H]2C)C=C3 |
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InChI Identifier | InChI=1S/C22H30O3/c1-11-6-8-16-12(2)20(25-13(3)23)19-17-14(7-9-15(11)18(16)17)10-22(4,5)21(19)24/h7,9,11-12,16,19-21,24H,6,8,10H2,1-5H3/t11-,12+,16+,19-,20-,21-/m0/s1 |
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InChI Key | ZLOCFCOPSPEISD-VEWXLAPWSA-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_DEPT NMR | 13C NMR Spectrum (1D, 126 MHz, CDCl3, experimental) | simmswli@163.com | School of Medicine Shanghai University | Song-Wei Li | 2024-05-02 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental) | simmswli@163.com | School of Medicine Shanghai University | Song-Wei Li | 2024-01-11 | View Spectrum | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental) | simmswli@163.com | School of Medicine Shanghai University | Song-Wei Li | 2024-01-11 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental) | simmswli@163.com | School of Medicine Shanghai University | Song-Wei Li | 2024-01-11 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental) | simmswli@163.com | School of Medicine Shanghai University | Song-Wei Li | 2024-01-11 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, CDCl3, experimental) | simmswli@163.com | School of Medicine Shanghai University | Song-Wei Li | 2024-01-11 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, experimental) | simmswli@163.com | School of Medicine Shanghai University | Song-Wei Li | 2024-01-11 | 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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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 1H NMR Spectrum (1D, 500.133088507, CDCl3, simulated) | simmswli@163.com | School of Medicine Shanghai University | Song-Wei Li | 2024-05-02 | View Spectrum |
| Species |
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Species of Origin | Species Name | Source | Reference |
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brassica | | |
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Chemical Taxonomy |
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Description | This compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. |
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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 | Diterpenoids |
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Direct Parent | Diterpenoids |
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Alternative Parents | |
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Substituents | - Diterpenoid
- Phenanthrol
- Phenanthrene
- Fatty alcohol ester
- Tetralin
- Benzenoid
- Secondary alcohol
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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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