Record Information |
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Version | 1.0 |
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Created at | 2024-05-11 14:27:46 UTC |
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Updated at | 2024-05-13 01:14:47 UTC |
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NP-MRD ID | NP0333147 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Millefolacton B2 |
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Description | Not Available |
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Structure | [H][C@@]12[C@H]3OC(=O)[C@@H](C)[C@@H]3[C@H](C[C@@](C)(O)[C@@]11O[C@H]1[C@H](Cl)[C@@]2(C)O)OC(=O)C=C(C)C InChI=1S/C20H27ClO7/c1-8(2)6-11(22)26-10-7-18(4,24)20-14(13-12(10)9(3)17(23)27-13)19(5,25)15(21)16(20)28-20/h6,9-10,12-16,24-25H,7H2,1-5H3/t9-,10-,12+,13-,14-,15-,16-,18+,19-,20+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H27ClO7 |
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Average Mass | 414.8800 Da |
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Monoisotopic Mass | 414.14453 Da |
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IUPAC Name | (1R,2R,4S,5R,6S,9S,10S,11S,12S,13R)-12-chloro-2,11-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.0^{1,13}.0^{5,9}]tetradecan-4-yl 3-methylbut-2-enoate |
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Traditional Name | (1R,2R,4S,5R,6S,9S,10S,11S,12S,13R)-12-chloro-2,11-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.0^{1,13}.0^{5,9}]tetradecan-4-yl 3-methylbut-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@]12[C@H]3OC(=O)[C@@H](C)[C@@H]3[C@H](C[C@@](C)(O)[C@@]11O[C@H]1[C@H](Cl)[C@@]2(C)O)OC(=O)C=C(C)C |
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InChI Identifier | InChI=1S/C20H27ClO7/c1-8(2)6-11(22)26-10-7-18(4,24)20-14(13-12(10)9(3)17(23)27-13)19(5,25)15(21)16(20)28-20/h6,9-10,12-16,24-25H,7H2,1-5H3/t9-,10-,12+,13-,14-,15-,16-,18+,19-,20+/m0/s1 |
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InChI Key | NLPOKJLMWCAPRB-SGGMTVOQSA-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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NOESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | lijun702@ms.xjb.ac.cn | Not Available | Not Available | 2024-05-11 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | lijun702@ms.xjb.ac.cn | Not Available | Not Available | 2024-05-11 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | lijun702@ms.xjb.ac.cn | Not Available | Not Available | 2024-05-11 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | lijun702@ms.xjb.ac.cn | Not Available | Not Available | 2024-05-11 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental) | lijun702@ms.xjb.ac.cn | Not Available | Not Available | 2024-05-11 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental) | lijun702@ms.xjb.ac.cn | Not Available | Not Available | 2024-05-11 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental) | lijun702@ms.xjb.ac.cn | Not Available | Not Available | 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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