Record Information |
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Version | 1.0 |
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Created at | 2023-11-15 04:00:34 UTC |
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Updated at | 2024-05-03 22:27:38 UTC |
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NP-MRD ID | NP0332117 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | hyperadaman A |
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Description | Not Available |
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Structure | [H][C@]12C[C@@]34C[C@@H]5[C@]([H])(C=C(C)C)[C@@](CC(=O)C(C)=C)(C(=O)[C@](C(=O)C6=CC=CC=C6)(C3=O)C5(C)C)[C@@]4(O1)OC2(C)C InChI=1S/C33H38O6/c1-18(2)14-21-22-15-30-17-24-29(7,8)39-33(30,38-24)31(21,16-23(34)19(3)4)27(37)32(26(30)36,28(22,5)6)25(35)20-12-10-9-11-13-20/h9-14,21-22,24H,3,15-17H2,1-2,4-8H3/t21-,22+,24+,30-,31-,32-,33-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C33H38O6 |
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Average Mass | 530.6610 Da |
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Monoisotopic Mass | 530.26684 Da |
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IUPAC Name | (1S,3R,6S,7S,9R,11R,14S)-9-benzoyl-4,4,10,10-tetramethyl-7-(3-methyl-2-oxobut-3-en-1-yl)-14-(2-methylprop-1-en-1-yl)-5,15-dioxapentacyclo[7.3.1.1^{3,6}.1^{7,11}.0^{1,6}]pentadecane-8,13-dione |
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Traditional Name | (1S,3R,6S,7S,9R,11R,14S)-9-benzoyl-4,4,10,10-tetramethyl-7-(3-methyl-2-oxobut-3-en-1-yl)-14-(2-methylprop-1-en-1-yl)-5,15-dioxapentacyclo[7.3.1.1^{3,6}.1^{7,11}.0^{1,6}]pentadecane-8,13-dione |
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CAS Registry Number | Not Available |
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SMILES | [H][C@]12C[C@@]34C[C@@H]5[C@]([H])(C=C(C)C)[C@@](CC(=O)C(C)=C)(C(=O)[C@](C(=O)C6=CC=CC=C6)(C3=O)C5(C)C)[C@@]4(O1)OC2(C)C |
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InChI Identifier | InChI=1S/C33H38O6/c1-18(2)14-21-22-15-30-17-24-29(7,8)39-33(30,38-24)31(21,16-23(34)19(3)4)27(37)32(26(30)36,28(22,5)6)25(35)20-12-10-9-11-13-20/h9-14,21-22,24H,3,15-17H2,1-2,4-8H3/t21-,22+,24+,30-,31-,32-,33-/m0/s1 |
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InChI Key | AJQPLLMPCABJPU-PVBZWRFQSA-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_DEPT NMR | 13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental) | caopengran16@126.com | Not Available | Not Available | 2024-05-03 | View Spectrum | ROESY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | caopengran16@126.com | Not Available | Not Available | 2023-11-15 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | caopengran16@126.com | Not Available | Not Available | 2023-11-15 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | caopengran16@126.com | Not Available | Not Available | 2023-11-15 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | caopengran16@126.com | Not Available | Not Available | 2023-11-15 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | caopengran16@126.com | Not Available | Not Available | 2023-11-15 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 101 MHz, CDCl3, experimental) | caopengran16@126.com | Not Available | Not Available | 2023-11-15 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 1H NMR Spectrum (1D, 400.132470967, CDCl3, simulated) | Not Available | Not Available | Not Available | 2024-05-03 | View Spectrum |
| 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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