Record Information |
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Version | 1.0 |
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Created at | 2023-10-06 12:00:38 UTC |
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Updated at | 2024-04-19 10:03:24 UTC |
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NP-MRD ID | NP0331926 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Not named |
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Description | Not Available |
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Structure | OC(=O)CCCCCCCCC1=CC(=O)C2=CC=CC=C2N1 InChI=1S/C18H23NO3/c20-17-13-14(19-16-11-8-7-10-15(16)17)9-5-3-1-2-4-6-12-18(21)22/h7-8,10-11,13H,1-6,9,12H2,(H,19,20)(H,21,22) |
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Synonyms | Not Available |
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Chemical Formula | C18H23NO3 |
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Average Mass | 301.3860 Da |
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Monoisotopic Mass | 301.16779 Da |
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IUPAC Name | 9-(4-oxo-1,4-dihydroquinolin-2-yl)nonanoic acid |
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Traditional Name | 9-(4-oxo-1H-quinolin-2-yl)nonanoic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)CCCCCCCCC1=CC(=O)C2=CC=CC=C2N1 |
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InChI Identifier | InChI=1S/C18H23NO3/c20-17-13-14(19-16-11-8-7-10-15(16)17)9-5-3-1-2-4-6-12-18(21)22/h7-8,10-11,13H,1-6,9,12H2,(H,19,20)(H,21,22) |
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InChI Key | NSMNKHOMMSLYFV-UHFFFAOYSA-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 NMR | [1H, ] NMR Spectrum (2D, 600 MHz, CDCL3, experimental) | ctliu@stanford.edu | Stanford | Jack Liu | 2024-01-05 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental) | ctliu@stanford.edu | Stanford | Jack Liu | 2024-01-05 | View Spectrum | ROESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental) | ctliu@stanford.edu | Stanford | Jack Liu | 2024-01-05 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 151 MHz, CDCL3, experimental) | ctliu@stanford.edu | Stanford | Jack Liu | 2024-01-05 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental) | ctliu@stanford.edu | Stanford | Jack Liu | 2024-01-05 | View Spectrum | TOCSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental) | ctliu@stanford.edu | Stanford | Jack Liu | 2024-01-05 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental) | ctliu@stanford.edu | Stanford | Jack Liu | 2024-01-05 | View Spectrum | H2BC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental) | ctliu@stanford.edu | Stanford | Jack Liu | 2024-01-05 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental) | ctliu@stanford.edu | Stanford | Jack Liu | 2024-01-05 | View Spectrum | H2BC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental) | ctliu@stanford.edu | Stanford | Jack Liu | 2024-01-05 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 151 MHz, CDCL3, experimental) | ctliu@stanford.edu | Stanford | Jack Liu | 2024-01-05 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental) | ctliu@stanford.edu | Stanford | Jack Liu | 2024-01-05 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental) | ctliu@stanford.edu | Stanford | Jack Liu | 2024-01-05 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental) | ctliu@stanford.edu | Stanford | Jack Liu | 2024-01-05 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 600 MHz, CDCL3, experimental) | ctliu@stanford.edu | Stanford | Jack Liu | 2024-01-05 | View Spectrum | ROESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental) | ctliu@stanford.edu | Stanford | Jack Liu | 2024-01-05 | View Spectrum | TOCSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental) | ctliu@stanford.edu | Stanford | Jack Liu | 2024-01-05 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental) | ctliu@stanford.edu | Stanford | Jack Liu | 2024-01-05 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental) | ctliu@stanford.edu | Stanford | Jack Liu | 2024-01-05 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental) | ctliu@stanford.edu | Stanford | Jack Liu | 2024-01-05 | View Spectrum | ROESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental) | ctliu@stanford.edu | Stanford | Jack Liu | 2024-01-05 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental) | ctliu@stanford.edu | Stanford | Jack Liu | 2024-01-05 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 126 MHz, CDCL3, experimental) | ctliu@stanford.edu | Stanford | Jack Liu | 2024-01-05 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental) | ctliu@stanford.edu | Stanford | Jack Liu | 2024-01-05 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 600 MHz, CDCL3, experimental) | ctliu@stanford.edu | Stanford | Jack Liu | 2024-01-05 | View Spectrum | H2BC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental) | ctliu@stanford.edu | Stanford | Jack Liu | 2024-01-05 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 600 MHz, CDCL3, experimental) | ctliu@stanford.edu | Stanford | Jack Liu | 2024-01-05 | View Spectrum | TOCSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental) | ctliu@stanford.edu | Stanford | Jack Liu | 2024-01-05 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 600 MHz, CDCL3, experimental) | ctliu@stanford.edu | Stanford | Jack Liu | 2024-01-05 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental) | ctliu@stanford.edu | Stanford | Jack Liu | 2024-01-05 | View Spectrum | ROESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental) | ctliu@stanford.edu | Stanford | Jack Liu | 2024-01-05 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental) | ctliu@stanford.edu | Stanford | Jack Liu | 2024-01-05 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental) | ctliu@stanford.edu | Stanford | Jack Liu | 2024-01-05 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 151 MHz, CDCL3, experimental) | ctliu@stanford.edu | Stanford | Jack Liu | 2024-01-05 | 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 | Not Available |
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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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