Record Information |
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Version | 2.0 |
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Created at | 2023-11-14 16:10:44 UTC |
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Updated at | 2024-09-03 04:18:04 UTC |
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NP-MRD ID | NP0332111 |
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Natural Product DOI | https://doi.org/10.57994/1268 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | prenylemestrin D |
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Description | It was first documented in 2023 (PMID: 39312797). Based on a literature review a significant number of articles have been published on prenylemestrin D (PMID: 39312783) (PMID: 39312764) (PMID: 39312725) (PMID: 39312695). |
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Structure | [H][C@@]12[C@H]3OC(=O)C4=CC(OC5=CC(=CC=C5O)[C@H](O)[C@@]56S[C@]([H])(CS[C@@]([C@H](O)C1=COC=C3)(N2C5=O)C(=O)N6C)C(C)(C)O)=C(OC)C=C4 InChI=1S/C32H32N2O11S2/c1-30(2,41)23-14-46-32-26(37)17-13-43-10-9-20-24(17)34(32)29(40)31(47-23,33(3)28(32)39)25(36)15-5-7-18(35)21(11-15)44-22-12-16(27(38)45-20)6-8-19(22)42-4/h5-13,20,23-26,35-37,41H,14H2,1-4H3/t20-,23+,24-,25-,26+,31+,32+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C32H32N2O11S2 |
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Average Mass | 684.7300 Da |
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Monoisotopic Mass | 684.14475 Da |
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IUPAC Name | (1R,3S,9S,23S,24R,26S,34R)-19,23,34-trihydroxy-26-(2-hydroxypropan-2-yl)-15-methoxy-30-methyl-6,10,17-trioxa-25,28-dithia-2,30-diazaheptacyclo[22.4.2.1^{1,4}.1^{2,24}.1^{12,16}.1^{18,22}.0^{3,9}]tetratriaconta-4,7,12(33),13,15,18(32),19,21-octaene-11,29,31-trione |
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Traditional Name | (1R,3S,9S,23S,24R,26S,34R)-19,23,34-trihydroxy-26-(2-hydroxypropan-2-yl)-15-methoxy-30-methyl-6,10,17-trioxa-25,28-dithia-2,30-diazaheptacyclo[22.4.2.1^{1,4}.1^{2,24}.1^{12,16}.1^{18,22}.0^{3,9}]tetratriaconta-4,7,12(33),13,15,18(32),19,21-octaene-11,29,31-trione |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@]12[C@H]3OC(=O)C4=CC(OC5=CC(=CC=C5O)[C@H](O)[C@@]56S[C@]([H])(CS[C@@]([C@H](O)C1=COC=C3)(N2C5=O)C(=O)N6C)C(C)(C)O)=C(OC)C=C4 |
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InChI Identifier | InChI=1S/C32H32N2O11S2/c1-30(2,41)23-14-46-32-26(37)17-13-43-10-9-20-24(17)34(32)29(40)31(47-23,33(3)28(32)39)25(36)15-5-7-18(35)21(11-15)44-22-12-16(27(38)45-20)6-8-19(22)42-4/h5-13,20,23-26,35-37,41H,14H2,1-4H3/t20-,23+,24-,25-,26+,31+,32+/m0/s1 |
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InChI Key | KXIWTCHYWRCSPW-BPSXXQBDSA-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, CD3OD, experimental) | aiminfu@hotmail.com | Huazhong University of Science and Technology | fu aimin | 2024-05-03 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | aiminfu@hotmail.com | Huazhong University of Science and Technology | fu aimin | 2023-11-14 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | aiminfu@hotmail.com | Huazhong University of Science and Technology | fu aimin | 2023-11-14 | View Spectrum | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | aiminfu@hotmail.com | Huazhong University of Science and Technology | fu aimin | 2023-11-14 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental) | aiminfu@hotmail.com | Huazhong University of Science and Technology | fu aimin | 2023-11-14 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | aiminfu@hotmail.com | Huazhong University of Science and Technology | fu aimin | 2023-11-14 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental) | aiminfu@hotmail.com | Huazhong University of Science and Technology | fu aimin | 2023-11-14 | View Spectrum |
| Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| 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, 600.253706789, CD3OD, simulated) | aiminfu@hotmail.com | Huazhong University of Science and Technology | fu aimin | 2024-05-03 | View Spectrum |
| Species |
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Species of Origin | Species Name | Source | Reference |
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nidulans | | |
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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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