Record Information |
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Version | 1.0 |
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Created at | 2024-05-03 03:55:43 UTC |
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Updated at | 2024-05-03 03:59:44 UTC |
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NP-MRD ID | NP0332988 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 7α,27-dihydroxy-1-oxo-witha-2,5,24-trienolide |
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Description | Not Available |
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Structure | C[C@@H](C1CCC2C3[C@H](O)C=C4CC=CC(=O)[C@]4(C)C3CC[C@]12C)C1CC(C)=C(CO)C(=O)O1 InChI=1S/C28H38O5/c1-15-12-23(33-26(32)18(15)14-29)16(2)19-8-9-20-25-21(10-11-27(19,20)3)28(4)17(13-22(25)30)6-5-7-24(28)31/h5,7,13,16,19-23,25,29-30H,6,8-12,14H2,1-4H3/t16-,19?,20?,21?,22+,23?,25?,27+,28-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C28H38O5 |
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Average Mass | 454.6070 Da |
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Monoisotopic Mass | 454.27192 Da |
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IUPAC Name | 6-[(1S)-1-[(4S,9aR,11aR)-4-hydroxy-9a,11a-dimethyl-9-oxo-1H,2H,3H,3aH,3bH,4H,6H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]ethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydro-2H-pyran-2-one |
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Traditional Name | 6-[(1S)-1-[(4S,9aR,11aR)-4-hydroxy-9a,11a-dimethyl-9-oxo-1H,2H,3H,3aH,3bH,4H,6H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl]ethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydropyran-2-one |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H](C1CCC2C3[C@H](O)C=C4CC=CC(=O)[C@]4(C)C3CC[C@]12C)C1CC(C)=C(CO)C(=O)O1 |
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InChI Identifier | InChI=1S/C28H38O5/c1-15-12-23(33-26(32)18(15)14-29)16(2)19-8-9-20-25-21(10-11-27(19,20)3)28(4)17(13-22(25)30)6-5-7-24(28)31/h5,7,13,16,19-23,25,29-30H,6,8-12,14H2,1-4H3/t16-,19?,20?,21?,22+,23?,25?,27+,28-/m0/s1 |
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InChI Key | UKCDPEQADUKCDH-LLVOSBOVSA-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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| 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, CD3OD, simulated) | 570075670@qq.com | 黑龙江中医药大学 | Pan juan | 2024-05-03 | View Spectrum |
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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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