| Record Information |
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| Version | 2.0 |
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| Created at | 2025-11-23 08:07:19 UTC |
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| Updated at | 2025-11-24 01:02:12 UTC |
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| NP-MRD ID | NP0351917 |
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| Natural Product DOI | https://doi.org/10.57994/4989 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Pyrrospirone U |
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| Description | Not Available |
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| Structure | [H][C@]12[C@H]3OC4=CC=C(C[C@@]5(O)C[C@]6(C[C@H](OC)O[C@@]7(C)C=C(C)[C@]([H])([C@@]3([H])[C@@]7([H])C6=O)[C@]1(C)C[C@H](C)C[C@@H]2C)C(=O)N5)C=C4 InChI=1S/C33H43NO6/c1-17-11-18(2)25-27-23-24(30(25,4)12-17)19(3)13-31(5)26(23)28(35)32(15-22(38-6)40-31)16-33(37,34-29(32)36)14-20-7-9-21(39-27)10-8-20/h7-10,13,17-18,22-27,37H,11-12,14-16H2,1-6H3,(H,34,36)/t17-,18+,22-,23+,24-,25+,26+,27+,30+,31+,32+,33-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C33H43NO6 |
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| Average Mass | 549.7080 Da |
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| Monoisotopic Mass | 549.30904 Da |
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| IUPAC Name | Not Available |
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| Traditional Name | Not Available |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@]12[C@H]3OC4=CC=C(C[C@@]5(O)C[C@]6(C[C@H](OC)O[C@@]7(C)C=C(C)[C@]([H])([C@@]3([H])[C@@]7([H])C6=O)[C@]1(C)C[C@H](C)C[C@@H]2C)C(=O)N5)C=C4 |
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| InChI Identifier | InChI=1S/C33H43NO6/c1-17-11-18(2)25-27-23-24(30(25,4)12-17)19(3)13-31(5)26(23)28(35)32(15-22(38-6)40-31)16-33(37,34-29(32)36)14-20-7-9-21(39-27)10-8-20/h7-10,13,17-18,22-27,37H,11-12,14-16H2,1-6H3,(H,34,36)/t17-,18+,22-,23+,24-,25+,26+,27+,30+,31+,32+,33-/m1/s1 |
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| InChI Key | VSUDGIJQSQRFAE-ONJMXZKTSA-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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| COSY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental) | Not Available | CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology, Chinese | Ziwei Ban, Shuhua Qi | 2025-11-23 | View Spectrum | | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental) | Not Available | CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology, Chinese | Ziwei Ban, Shuhua Qi | 2025-11-23 | View Spectrum | | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental) | Not Available | CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology, Chinese | Ziwei Ban, Shuhua Qi | 2025-11-23 | View Spectrum | | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental) | Not Available | CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology, Chinese | Ziwei Ban, Shuhua Qi | 2025-11-23 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental) | Not Available | CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology, Chinese | Ziwei Ban, Shuhua Qi | 2025-11-23 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental) | Not Available | CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology, Chinese | Ziwei Ban, Shuhua Qi | 2025-11-23 | 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, 500.0, C2D6OS, simulated) | 1442737343@qq.com | Not Available | banziwei | 2025-11-23 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126.0, C2D6OS, simulated) | 1442737343@qq.com | Not Available | banziwei | 2025-11-23 | View Spectrum |
| | Species |
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| Species of Origin | | Species Name | Source | Reference |
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| Penicillium sp. species SCSIO 41512 | | |
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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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