Record Information |
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Version | 2.0 |
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Created at | 2024-05-09 00:12:29 UTC |
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Updated at | 2024-09-03 04:21:11 UTC |
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NP-MRD ID | NP0333096 |
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Natural Product DOI | https://doi.org/10.57994/2395 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Wulfenioidin I |
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Description | Wulfenioidin I belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Wulfenioidin I was first documented in 2023 (PMID: 37737089). Based on a literature review very few articles have been published on Wulfenioidin I. |
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Structure | CC(C)C1=C2N=C(C)OC2=C2C(CCC3C(C)(C)CCC[C@]23C)=C1 InChI=1S/C22H31NO/c1-13(2)16-12-15-8-9-17-21(4,5)10-7-11-22(17,6)18(15)20-19(16)23-14(3)24-20/h12-13,17H,7-11H2,1-6H3/t17?,22-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C22H31NO |
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Average Mass | 325.4960 Da |
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Monoisotopic Mass | 325.24056 Da |
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IUPAC Name | (11aS)-2,8,8,11a-tetramethyl-4-(propan-2-yl)-6H,7H,7aH,8H,9H,10H,11H,11aH-phenanthro[3,4-d][1,3]oxazole |
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Traditional Name | (11aS)-4-isopropyl-2,8,8,11a-tetramethyl-6H,7H,7aH,9H,10H,11H-phenanthro[3,4-d][1,3]oxazole |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C1=C2N=C(C)OC2=C2C(CCC3C(C)(C)CCC[C@]23C)=C1 |
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InChI Identifier | InChI=1S/C22H31NO/c1-13(2)16-12-15-8-9-17-21(4,5)10-7-11-22(17,6)18(15)20-19(16)23-14(3)24-20/h12-13,17H,7-11H2,1-6H3/t17?,22-/m0/s1 |
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InChI Key | LBBJGNCNTGNGEH-UGNFMNBCSA-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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HSQC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | 393439209@qq.com and liumf@scut.edu.cn | Not Available | Not Available | 2024-05-09 | View Spectrum | 1D_DEPT NMR | 13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental) | 393439209@qq.com and liumf@scut.edu.cn | Not Available | Not Available | 2024-05-09 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | 393439209@qq.com and liumf@scut.edu.cn | Not Available | Not Available | 2024-05-09 | View Spectrum | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | 393439209@qq.com and liumf@scut.edu.cn | Not Available | Not Available | 2024-05-09 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | 393439209@qq.com and liumf@scut.edu.cn | Not Available | Not Available | 2024-05-09 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental) | 393439209@qq.com and liumf@scut.edu.cn | Not Available | Not Available | 2024-05-09 | View Spectrum | 1D_DEPT NMR | 13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental) | 393439209@qq.com and liumf@scut.edu.cn | Not Available | Not Available | 2024-05-09 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental) | 393439209@qq.com and liumf@scut.edu.cn | Not Available | Not Available | 2024-05-09 | 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, 400.15247109, CDCl3, simulated) | Not Available | Not Available | Not Available | 2024-05-09 | View Spectrum |
| Species |
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Species of Origin | Species Name | Source | Reference |
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wulfenioides | | |
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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
- Phenanthrene
- Tetralin
- Benzenoid
- Heteroaromatic compound
- Oxazoline
- Oxazole
- Azole
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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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