Record Information |
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Version | 2.0 |
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Created at | 2024-01-11 16:00:35 UTC |
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Updated at | 2024-09-03 04:18:56 UTC |
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NP-MRD ID | NP0332356 |
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Natural Product DOI | https://doi.org/10.57994/1571 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Sinucycloamtin D |
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Description | Sinucycloamtin D belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Sinucycloamtin D was first documented in 2024 (PMID: 38159620). Based on a literature review very few articles have been published on Sinucycloamtin D. |
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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](O)[C@@H]2C)C=C3 InChI=1S/C20H28O2/c1-10-5-7-14-11(2)18(21)17-15-12(6-8-13(10)16(14)15)9-20(3,4)19(17)22/h6,8,10-11,14,17-19,21-22H,5,7,9H2,1-4H3/t10-,11+,14+,17-,18-,19-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H28O2 |
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Average Mass | 300.4420 Da |
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Monoisotopic Mass | 300.20893 Da |
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IUPAC Name | (1S,6S,8aR,9R,10S,10aS)-2,2,6,9-tetramethyl-1,2,3,6,7,8,8a,9,10,10a-decahydropyrene-1,10-diol |
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Traditional Name | (1S,6S,8aR,9R,10S,10aS)-2,2,6,9-tetramethyl-3,6,7,8,8a,9,10,10a-octahydro-1H-pyrene-1,10-diol |
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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](O)[C@@H]2C)C=C3 |
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InChI Identifier | InChI=1S/C20H28O2/c1-10-5-7-14-11(2)18(21)17-15-12(6-8-13(10)16(14)15)9-20(3,4)19(17)22/h6,8,10-11,14,17-19,21-22H,5,7,9H2,1-4H3/t10-,11+,14+,17-,18-,19-/m0/s1 |
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InChI Key | BDNQNDPWUBCZSS-PIMJOXQRSA-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 | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | simmswli@163.com | School of Medicine Shanghai University | Song-Wei Li | 2024-01-11 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | simmswli@163.com | School of Medicine Shanghai University | Song-Wei Li | 2024-01-11 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | simmswli@163.com | School of Medicine Shanghai University | Song-Wei Li | 2024-01-11 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 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, 600 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 |
| 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, 599.6337058, 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
- Tetralin
- Benzenoid
- Cyclic alcohol
- Secondary alcohol
- Organic oxygen compound
- 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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