Record Information |
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Version | 2.0 |
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Created at | 2024-09-22 06:48:22 UTC |
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Updated at | 2024-11-01 00:18:00 UTC |
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NP-MRD ID | NP0341830 |
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Natural Product DOI | https://doi.org/10.57994/3316 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Talauromide C |
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Description | Talauromide C belongs to the class of organic compounds known as naphthylisoquinolines. These are polycyclic aromatic compounds containing a naphthalene moiety linked to an isoquinoline through a CC or CN single bond. Based on a literature review very few articles have been published on Talauromide C. |
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Structure | [H][C@@]12[C@H](O)[C@]3(COC(=O)C4=C3C(=C(C)C=C4O)C1=O)C1=C2C2=C(C)C=C(O)C3=C2C(=CN(CCCC(O)=O)C3=O)C1=O InChI=1S/C30H23NO10/c1-10-6-13(32)19-18-12(8-31(28(19)39)5-3-4-15(34)35)25(36)24-21(16(10)18)22-26(37)17-11(2)7-14(33)20-23(17)30(24,27(22)38)9-41-29(20)40/h6-8,22,27,32-33,38H,3-5,9H2,1-2H3,(H,34,35)/t22-,27-,30-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C30H23NO10 |
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Average Mass | 557.5110 Da |
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Monoisotopic Mass | 557.13220 Da |
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IUPAC Name | 4-[(1S,14R,24S)-9,19,24-trihydroxy-11,17-dimethyl-3,7,15,21-tetraoxo-22-oxa-6-azaheptacyclo[12.9.1.1^{1,16}.1^{4,8}.0^{2,13}.0^{12,26}.0^{20,25}]hexacosa-2(13),4,8(26),9,11,16,18,20(25)-octaen-6-yl]butanoic acid |
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Traditional Name | 4-[(1S,14R,24S)-9,19,24-trihydroxy-11,17-dimethyl-3,7,15,21-tetraoxo-22-oxa-6-azaheptacyclo[12.9.1.1^{1,16}.1^{4,8}.0^{2,13}.0^{12,26}.0^{20,25}]hexacosa-2(13),4,8(26),9,11,16,18,20(25)-octaen-6-yl]butanoic acid |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@]12[C@H](O)[C@]3(COC(=O)C4=C3C(=C(C)C=C4O)C1=O)C1=C2C2=C(C)C=C(O)C3=C2C(=CN(CCCC(O)=O)C3=O)C1=O |
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InChI Identifier | InChI=1S/C30H23NO10/c1-10-6-13(32)19-18-12(8-31(28(19)39)5-3-4-15(34)35)25(36)24-21(16(10)18)22-26(37)17-11(2)7-14(33)20-23(17)30(24,27(22)38)9-41-29(20)40/h6-8,22,27,32-33,38H,3-5,9H2,1-2H3,(H,34,35)/t22-,27-,30-/m0/s1 |
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InChI Key | SDGYIOJHQIDJJW-NBTVYNQOSA-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, 500 MHz, C2D6OS, experimental) | zongsk@163.com | bengbu medical university | zong shikun | 2024-09-22 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental) | zongsk@163.com | bengbu medical university | zong shikun | 2024-09-22 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, C2D6OS, experimental) | zongsk@163.com | bengbu medical university | zong shikun | 2024-09-22 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental) | zongsk@163.com | bengbu medical university | zong shikun | 2024-09-22 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental) | zongsk@163.com | bengbu medical university | zong shikun | 2024-09-22 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental) | zongsk@163.com | bengbu medical university | zong shikun | 2024-09-22 | 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, 400.132200715, C2D6OS, simulated) | zongsk@163.com | bengbu medical university | zong shikun | 2024-09-22 | View Spectrum |
| Species |
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Species of Origin | Species Name | Source | Reference |
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stipitatus | | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as naphthylisoquinolines. These are polycyclic aromatic compounds containing a naphthalene moiety linked to an isoquinoline through a CC or CN single bond. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Isoquinolines and derivatives |
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Sub Class | Naphthylisoquinolines |
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Direct Parent | Naphthylisoquinolines |
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Alternative Parents | |
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Substituents | - Naphthylisoquinoline
- Diterpenoid
- Diterpene lactone
- Isoquinolone
- 2-benzopyran
- Tetralin
- Naphthalene
- Isochromane
- Benzopyran
- Aryl alkyl ketone
- Aryl ketone
- Quinomethane
- O-quinomethane
- M-quinomethane
- M-quinodimethane
- 1-hydroxy-2-unsubstituted benzenoid
- Cyclohexenone
- Hydroxypyridine
- B'-hydroxy-alpha,beta-unsaturated-ketone
- Fatty acid ester
- Dihydropyridine
- Dihydropyranone
- Fatty acyl
- Alpha-branched alpha,beta-unsaturated-ketone
- Benzenoid
- Pyridine
- Pyran
- N-acyl-amine
- Dicarboxylic acid or derivatives
- Beta-hydroxy ketone
- Heteroaromatic compound
- Vinylogous amide
- Vinylogous acid
- Alpha,beta-unsaturated ketone
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tertiary carboxylic acid amide
- Enone
- Cyclic alcohol
- Acryloyl-group
- Secondary alcohol
- Lactone
- Lactam
- Ketone
- Carboxylic acid ester
- Carboxamide group
- Oxacycle
- Azacycle
- Carboxylic acid
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Alcohol
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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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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