Record Information |
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Version | 1.0 |
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Created at | 2023-11-15 08:00:33 UTC |
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Updated at | 2024-05-03 22:27:39 UTC |
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NP-MRD ID | NP0332119 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | hyperadaman C |
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Description | Not Available |
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Structure | [H][C@]12C[C@@]34C[C@@H]5[C@]6([H])[C@]7([H])[C@]([H])(C[C@]6(C(=O)[C@](C(=O)C6=CC=CC=C6)(C3=O)C5(C)C)[C@@]4(O1)OC2(C)C)C(C)(C)OC7(C)C InChI=1S/C33H40O6/c1-26(2)18-14-30-16-20-28(5,6)39-33(30,37-20)31(15-19-21(22(18)31)29(7,8)38-27(19,3)4)25(36)32(26,24(30)35)23(34)17-12-10-9-11-13-17/h9-13,18-22H,14-16H2,1-8H3/t18-,19+,20-,21+,22-,30+,31+,32+,33+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C33H40O6 |
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Average Mass | 532.6770 Da |
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Monoisotopic Mass | 532.28249 Da |
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IUPAC Name | (1S,3S,7R,8R,9R,11R,13S,15R,18S)-11-benzoyl-4,4,6,6,10,10,16,16-octamethyl-5,17,20-trioxaheptacyclo[9.7.1.1^{9,13}.1^{15,18}.0^{1,8}.0^{3,7}.0^{13,18}]henicosane-12,19-dione |
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Traditional Name | (1S,3S,7R,8R,9R,11R,13S,15R,18S)-11-benzoyl-4,4,6,6,10,10,16,16-octamethyl-5,17,20-trioxaheptacyclo[9.7.1.1^{9,13}.1^{15,18}.0^{1,8}.0^{3,7}.0^{13,18}]henicosane-12,19-dione |
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CAS Registry Number | Not Available |
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SMILES | [H][C@]12C[C@@]34C[C@@H]5[C@]6([H])[C@]7([H])[C@]([H])(C[C@]6(C(=O)[C@](C(=O)C6=CC=CC=C6)(C3=O)C5(C)C)[C@@]4(O1)OC2(C)C)C(C)(C)OC7(C)C |
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InChI Identifier | InChI=1S/C33H40O6/c1-26(2)18-14-30-16-20-28(5,6)39-33(30,37-20)31(15-19-21(22(18)31)29(7,8)38-27(19,3)4)25(36)32(26,24(30)35)23(34)17-12-10-9-11-13-17/h9-13,18-22H,14-16H2,1-8H3/t18-,19+,20-,21+,22-,30+,31+,32+,33+/m1/s1 |
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InChI Key | YWRLNYOLCZIFPO-FCJTVPMTSA-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, 151 MHz, CDCl3, experimental) | caopengran16@126.com | Not Available | Not Available | 2024-05-03 | View Spectrum | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | caopengran16@126.com | Not Available | Not Available | 2023-11-15 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | caopengran16@126.com | Not Available | Not Available | 2023-11-15 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | caopengran16@126.com | Not Available | Not Available | 2023-11-15 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | caopengran16@126.com | Not Available | Not Available | 2023-11-15 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 151 MHz, CDCl3, experimental) | caopengran16@126.com | Not Available | Not Available | 2023-11-15 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 600 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, 600.203706235, 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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