Record Information |
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Version | 1.0 |
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Created at | 2023-11-30 20:03:08 UTC |
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Updated at | 2024-05-13 01:10:49 UTC |
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NP-MRD ID | NP0332175 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Paraconulone F |
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Description | Not Available |
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Structure | C[C@H](CO)C1=C[C@]2(C)[C@H](C)C(=O)C=CC2=CC1=O InChI=1S/C15H18O3/c1-9(8-16)12-7-15(3)10(2)13(17)5-4-11(15)6-14(12)18/h4-7,9-10,16H,8H2,1-3H3/t9-,10-,15-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C15H18O3 |
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Average Mass | 246.3060 Da |
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Monoisotopic Mass | 246.12559 Da |
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IUPAC Name | (1S,8aR)-7-[(2S)-1-hydroxypropan-2-yl]-1,8a-dimethyl-1,2,6,8a-tetrahydronaphthalene-2,6-dione |
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Traditional Name | (1S,8aR)-7-[(2S)-1-hydroxypropan-2-yl]-1,8a-dimethyl-1H-naphthalene-2,6-dione |
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CAS Registry Number | Not Available |
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SMILES | C[C@H](CO)C1=C[C@]2(C)[C@H](C)C(=O)C=CC2=CC1=O |
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InChI Identifier | InChI=1S/C15H18O3/c1-9(8-16)12-7-15(3)10(2)13(17)5-4-11(15)6-14(12)18/h4-7,9-10,16H,8H2,1-3H3/t9-,10-,15-/m1/s1 |
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InChI Key | JHDMOUGKMBQTMH-IQMDTDKHSA-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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HMBC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental) | dongdong.wang@nih.gov | NCI-Frederick | Dong Wang | 2024-05-11 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental) | dongdong.wang@nih.gov | NCI-Frederick | Dong Wang | 2024-05-11 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental) | dongdong.wang@nih.gov | NCI-Frederick | Dong Wang | 2024-05-11 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental) | dongdong.wang@nih.gov | NCI-Frederick | Dong Wang | 2024-05-11 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental) | dongdong.wang@nih.gov | NCI-Frederick | Dong Wang | 2024-05-11 | View Spectrum | ROESY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental) | dongdong.wang@nih.gov | NCI-Frederick | Dong Wang | 2024-05-11 | 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 | |
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Chemical Taxonomy |
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Classification | Not classified |
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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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