Record Information |
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Version | 1.0 |
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Created at | 2023-09-26 21:02:13 UTC |
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Updated at | 2024-04-19 09:53:44 UTC |
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NP-MRD ID | NP0331861 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Meliazedarine J |
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Description | Not Available |
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Structure | [H][C@@]12[C@@H](OC(C)=O)[C@@H](OC(=O)\C=C\C3=CC=CC=C3)[C@]3(C)[C@H](CC[C@@]4(C)[C@@H](CC=C34)C3=COC=C3)[C@@]1(C)[C@@H](O)C[C@@H](O)[C@@]2(C)CO InChI=1S/C37H46O8/c1-22(39)44-31-32-35(3,21-38)28(40)19-29(41)37(32,5)27-15-17-34(2)25(24-16-18-43-20-24)12-13-26(34)36(27,4)33(31)45-30(42)14-11-23-9-7-6-8-10-23/h6-11,13-14,16,18,20,25,27-29,31-33,38,40-41H,12,15,17,19,21H2,1-5H3/b14-11+/t25-,27-,28+,29-,31+,32-,33+,34-,35+,36-,37-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C37H46O8 |
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Average Mass | 618.7670 Da |
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Monoisotopic Mass | 618.31927 Da |
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IUPAC Name | (1R,3bR,4S,5R,5aR,6R,7R,9S,9aR,9bR,11aS)-5-(acetyloxy)-1-(furan-3-yl)-7,9-dihydroxy-6-(hydroxymethyl)-3b,6,9a,11a-tetramethyl-1H,2H,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-4-yl (2E)-3-phenylprop-2-enoate |
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Traditional Name | (1R,3bR,4S,5R,5aR,6R,7R,9S,9aR,9bR,11aS)-5-(acetyloxy)-1-(furan-3-yl)-7,9-dihydroxy-6-(hydroxymethyl)-3b,6,9a,11a-tetramethyl-1H,2H,4H,5H,5aH,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-4-yl (2E)-3-phenylprop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@]12[C@@H](OC(C)=O)[C@@H](OC(=O)\C=C\C3=CC=CC=C3)[C@]3(C)[C@H](CC[C@@]4(C)[C@@H](CC=C34)C3=COC=C3)[C@@]1(C)[C@@H](O)C[C@@H](O)[C@@]2(C)CO |
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InChI Identifier | InChI=1S/C37H46O8/c1-22(39)44-31-32-35(3,21-38)28(40)19-29(41)37(32,5)27-15-17-34(2)25(24-16-18-43-20-24)12-13-26(34)36(27,4)33(31)45-30(42)14-11-23-9-7-6-8-10-23/h6-11,13-14,16,18,20,25,27-29,31-33,38,40-41H,12,15,17,19,21H2,1-5H3/b14-11+/t25-,27-,28+,29-,31+,32-,33+,34-,35+,36-,37-/m0/s1 |
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InChI Key | JOJVZSBURQIPCT-ISWXVQJLSA-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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ROESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | 15521328343@163.com | Not Available | Not Available | 2023-09-26 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | 15521328343@163.com | Not Available | Not Available | 2023-09-26 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | 15521328343@163.com | Not Available | Not Available | 2023-09-26 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | 15521328343@163.com | Not Available | Not Available | 2023-09-26 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 151 MHz, CDCl3, experimental) | 15521328343@163.com | Not Available | Not Available | 2023-09-26 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 151 MHz, CDCl3, experimental) | 15521328343@163.com | Not Available | Not Available | 2023-09-26 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | 15521328343@163.com | Not Available | Not Available | 2023-09-26 | 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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