Record Information |
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Version | 1.0 |
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Created at | 2023-03-17 17:01:11 UTC |
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Updated at | 2024-04-19 09:45:01 UTC |
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NP-MRD ID | NP0331530 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Borrelidin P |
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Description | Based on a literature review very few articles have been published on Speciociliatine N-oxide. |
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Structure | [H][C@]12C[C@@H]([C@H](CC)C[N+]1([O-])CCC1=C2NC2=CC=CC(OC)=C12)C(=C/OC)\C(=O)OC InChI=1S/C23H30N2O5/c1-5-14-12-25(27)10-9-15-21-18(7-6-8-20(21)29-3)24-22(15)19(25)11-16(14)17(13-28-2)23(26)30-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/b17-13+/t14-,16+,19-,25?/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C28H45NO7 |
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Average Mass | 507.6680 Da |
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Monoisotopic Mass | 507.31960 Da |
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IUPAC Name | (2S,3S,12bR)-2-[(1E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-3-ethyl-8-methoxy-1H,2H,3H,4H,5H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-5-ium-5-olate |
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Traditional Name | (2S,3S,12bR)-2-[(1E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-3-ethyl-8-methoxy-1H,2H,3H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-5-ium-5-olate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@]1(CCC[C@H]1C(O)=O)[C@@H]1C\C=C\C=C(\[C@H](O)[C@@H](C)C[C@H](C)C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O1)C(N)=O |
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InChI Identifier | InChI=1S/C28H45NO7/c1-16-12-17(2)14-19(4)26(32)22(27(29)33)8-5-6-11-24(20-9-7-10-21(20)28(34)35)36-25(31)15-23(30)18(3)13-16/h5-6,8,16-21,23-24,26,30,32H,7,9-15H2,1-4H3,(H2,29,33)(H,34,35)/b6-5+,22-8-/t16-,17+,18-,19-,20+,21+,23-,24-,26+/m0/s1 |
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InChI Key | WUXKHEDLEOQCMR-DKEPJYKHSA-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, 600 MHz, C2D6OS, experimental) | yla488@sfu.ca | Not Available | Not Available | 2023-03-17 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | yla488@sfu.ca | Not Available | Not Available | 2023-03-17 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 151 MHz, C2D6OS, experimental) | yla488@sfu.ca | Not Available | Not Available | 2023-03-17 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | yla488@sfu.ca | Not Available | Not Available | 2023-03-17 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 601 MHz, CD3OD, experimental) | yla488@sfu.ca | Not Available | Not Available | 2023-03-17 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | yla488@sfu.ca | Not Available | Not Available | 2023-03-17 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 601 MHz, CD3OD, experimental) | yla488@sfu.ca | Not Available | Not Available | 2023-03-17 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 601 MHz, CD3OD, experimental) | yla488@sfu.ca | Not Available | Not Available | 2023-03-17 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 601 MHz, CD3OD, experimental) | yla488@sfu.ca | Not Available | Not Available | 2023-03-17 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 601 MHz, CD3OD, experimental) | yla488@sfu.ca | Not Available | Not Available | 2023-03-17 | View Spectrum | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 601 MHz, CD3OD, experimental) | yla488@sfu.ca | Not Available | Not Available | 2023-03-17 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 151 MHz, CD3OD, experimental) | yla488@sfu.ca | Not Available | Not Available | 2023-03-17 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151.01 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600.51 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600.51 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600.13 MHz, C2D6OS, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 150.92 MHz, C2D6OS, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | 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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