Record Information |
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Version | 1.0 |
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Created at | 2023-11-30 20:01:45 UTC |
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Updated at | 2024-05-13 01:10:40 UTC |
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NP-MRD ID | NP0332170 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Paraconulone B |
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Description | Not Available |
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Structure | CO[C@@]12OC[C@@H](C)[C@]1(O)C[C@]1(C)[C@@H](C)C(=O)C(=CC1=C2)C1=CC2=C[C@]3(OC)OC[C@@H](C)[C@]3(O)C[C@]2(C)[C@H](C)C1=O InChI=1S/C32H42O8/c1-17-13-39-31(37-7)11-21-9-23(25(33)19(3)27(21,5)15-29(17,31)35)24-10-22-12-32(38-8)30(36,18(2)14-40-32)16-28(22,6)20(4)26(24)34/h9-12,17-20,35-36H,13-16H2,1-8H3/t17-,18-,19-,20+,27-,28-,29-,30-,31+,32+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C32H42O8 |
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Average Mass | 554.6800 Da |
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Monoisotopic Mass | 554.28797 Da |
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IUPAC Name | (3R,3aR,4aR,5R,9aS)-7-[(3R,3aR,4aR,5S,9aS)-3a-hydroxy-9a-methoxy-3,4a,5-trimethyl-6-oxo-2H,3H,3aH,4H,4aH,5H,6H,9aH-naphtho[2,3-b]furan-7-yl]-3a-hydroxy-9a-methoxy-3,4a,5-trimethyl-2H,3H,3aH,4H,4aH,5H,6H,9aH-naphtho[2,3-b]furan-6-one |
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Traditional Name | (3R,3aR,4aR,5R,9aS)-7-[(3R,3aR,4aR,5S,9aS)-3a-hydroxy-9a-methoxy-3,4a,5-trimethyl-6-oxo-2H,3H,4H,5H-naphtho[2,3-b]furan-7-yl]-3a-hydroxy-9a-methoxy-3,4a,5-trimethyl-2H,3H,4H,5H-naphtho[2,3-b]furan-6-one |
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CAS Registry Number | Not Available |
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SMILES | CO[C@@]12OC[C@@H](C)[C@]1(O)C[C@]1(C)[C@@H](C)C(=O)C(=CC1=C2)C1=CC2=C[C@]3(OC)OC[C@@H](C)[C@]3(O)C[C@]2(C)[C@H](C)C1=O |
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InChI Identifier | InChI=1S/C32H42O8/c1-17-13-39-31(37-7)11-21-9-23(25(33)19(3)27(21,5)15-29(17,31)35)24-10-22-12-32(38-8)30(36,18(2)14-40-32)16-28(22,6)20(4)26(24)34/h9-12,17-20,35-36H,13-16H2,1-8H3/t17-,18-,19-,20+,27-,28-,29-,30-,31+,32+/m1/s1 |
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InChI Key | NTXIOFGTCQOPER-RBHLWKHKSA-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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HMBC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental) | dongdong.wang@nih.gov | NCI-Frederick | Dong Wang | 2024-05-11 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental) | dongdong.wang@nih.gov | NCI-Frederick | Dong Wang | 2024-05-11 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental) | dongdong.wang@nih.gov | NCI-Frederick | Dong Wang | 2024-05-11 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental) | dongdong.wang@nih.gov | NCI-Frederick | Dong Wang | 2024-05-11 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental) | dongdong.wang@nih.gov | NCI-Frederick | Dong Wang | 2024-05-11 | View Spectrum | ROESY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental) | dongdong.wang@nih.gov | NCI-Frederick | Dong Wang | 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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