Record Information |
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Version | 2.0 |
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Created at | 2024-01-23 04:00:59 UTC |
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Updated at | 2024-09-03 04:19:06 UTC |
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NP-MRD ID | NP0332413 |
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Natural Product DOI | https://doi.org/10.57994/1632 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3'-demethoxyterritrems B' |
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Description | Not Available |
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Structure | COC1=C(OC)C=C(C=C1)C1=CC2=C(C[C@@]3(O)[C@@](C)(CC[C@@]4(O)C(C)(C)[C@@H]5CC(=O)[C@]34CO5)O2)C(=O)O1 InChI=1S/C28H32O9/c1-24(2)22-12-21(29)26(14-35-22)27(24,31)9-8-25(3)28(26,32)13-16-19(37-25)11-18(36-23(16)30)15-6-7-17(33-4)20(10-15)34-5/h6-7,10-11,22,31-32H,8-9,12-14H2,1-5H3/t22-,25+,26-,27+,28+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C28H32O9 |
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Average Mass | 512.5550 Da |
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Monoisotopic Mass | 512.20463 Da |
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IUPAC Name | (1S,2S,11R,14R,16S)-7-(3,4-dimethoxyphenyl)-2,14-dihydroxy-11,15,15-trimethyl-6,10,17-trioxapentacyclo[14.2.2.0^{1,14}.0^{2,11}.0^{4,9}]icosa-4(9),7-diene-5,19-dione |
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Traditional Name | (1S,2S,11R,14R,16S)-7-(3,4-dimethoxyphenyl)-2,14-dihydroxy-11,15,15-trimethyl-6,10,17-trioxapentacyclo[14.2.2.0^{1,14}.0^{2,11}.0^{4,9}]icosa-4(9),7-diene-5,19-dione |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(OC)C=C(C=C1)C1=CC2=C(C[C@@]3(O)[C@@](C)(CC[C@@]4(O)C(C)(C)[C@@H]5CC(=O)[C@]34CO5)O2)C(=O)O1 |
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InChI Identifier | InChI=1S/C28H32O9/c1-24(2)22-12-21(29)26(14-35-22)27(24,31)9-8-25(3)28(26,32)13-16-19(37-25)11-18(36-23(16)30)15-6-7-17(33-4)20(10-15)34-5/h6-7,10-11,22,31-32H,8-9,12-14H2,1-5H3/t22-,25+,26-,27+,28+/m0/s1 |
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InChI Key | GBXCFTAAYBBQRG-OVTMDPFBSA-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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NOESY NMR | [1H, 1H] NMR Spectrum (2D, 700 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 Academy of Sciences | Yuqian Tang; Shuhua Qi | 2024-01-23 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 700 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 Academy of Sciences | Yuqian Tang; Shuhua Qi | 2024-01-23 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 700 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 Academy of Sciences | Yuqian Tang; Shuhua Qi | 2024-01-23 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 700 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 Academy of Sciences | Yuqian Tang; Shuhua Qi | 2024-01-23 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 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 Academy of Sciences | Yuqian Tang; Shuhua Qi | 2024-01-23 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 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 Academy of Sciences | Yuqian Tang; Shuhua Qi | 2024-01-23 | 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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| Not Available | Species |
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Species of Origin | Not Available |
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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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