Record Information |
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Version | 2.0 |
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Created at | 2024-05-20 10:12:22 UTC |
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Updated at | 2024-11-01 00:37:36 UTC |
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NP-MRD ID | NP0333281 |
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Natural Product DOI | https://doi.org/10.57994/2632 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | inulanolide H |
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Description | Inulanolide H belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Based on a literature review very few articles have been published on inulanolide H. |
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Structure | [H][C@]12C[C@H](C)[C@]34C[C@](C(O)=O)(C5=CC=C(C)C(=C5)[C@@H](C)CCCO)[C@]([H])([C@@H]3OC(C)=O)C(C)=C4C[C@]1([H])[C@H](C)C(=O)O2 InChI=1S/C32H42O7/c1-16(8-7-11-33)23-13-22(10-9-17(23)2)32(30(36)37)15-31-18(3)12-26-24(19(4)29(35)39-26)14-25(31)20(5)27(32)28(31)38-21(6)34/h9-10,13,16,18-19,24,26-28,33H,7-8,11-12,14-15H2,1-6H3,(H,36,37)/t16-,18-,19-,24+,26-,27+,28-,31-,32-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C32H42O7 |
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Average Mass | 538.6810 Da |
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Monoisotopic Mass | 538.29305 Da |
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IUPAC Name | (1S,2S,4S,7S,8R,12R,13R,15S)-15-(acetyloxy)-13-{3-[(2S)-5-hydroxypentan-2-yl]-4-methylphenyl}-2,7,11-trimethyl-6-oxo-5-oxatetracyclo[10.2.1.0^{1,10}.0^{4,8}]pentadec-10-ene-13-carboxylic acid |
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Traditional Name | (1S,2S,4S,7S,8R,12R,13R,15S)-15-(acetyloxy)-13-{3-[(2S)-5-hydroxypentan-2-yl]-4-methylphenyl}-2,7,11-trimethyl-6-oxo-5-oxatetracyclo[10.2.1.0^{1,10}.0^{4,8}]pentadec-10-ene-13-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | [H][C@]12C[C@H](C)[C@]34C[C@](C(O)=O)(C5=CC=C(C)C(=C5)[C@@H](C)CCCO)[C@]([H])([C@@H]3OC(C)=O)C(C)=C4C[C@]1([H])[C@H](C)C(=O)O2 |
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InChI Identifier | InChI=1S/C32H42O7/c1-16(8-7-11-33)23-13-22(10-9-17(23)2)32(30(36)37)15-31-18(3)12-26-24(19(4)29(35)39-26)14-25(31)20(5)27(32)28(31)38-21(6)34/h9-10,13,16,18-19,24,26-28,33H,7-8,11-12,14-15H2,1-6H3,(H,36,37)/t16-,18-,19-,24+,26-,27+,28-,31-,32-/m0/s1 |
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InChI Key | XNXVDKWOWBXHOT-YGHOQODJSA-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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ROESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | Not Available | Tianjin University of Traditional Chinese Medicine | Zheng Niu | 2024-05-20 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | Not Available | Tianjin University of Traditional Chinese Medicine | Zheng Niu | 2024-05-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental) | Not Available | Tianjin University of Traditional Chinese Medicine | Zheng Niu | 2024-05-20 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | Not Available | Tianjin University of Traditional Chinese Medicine | Zheng Niu | 2024-05-20 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | Not Available | Tianjin University of Traditional Chinese Medicine | Zheng Niu | 2024-05-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental) | Not Available | Tianjin University of Traditional Chinese Medicine | Zheng Niu | 2024-05-20 | 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 | Species Name | Source | Reference |
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japonica | | |
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Chemical Taxonomy |
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Description | This compound belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Terpene lactones |
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Direct Parent | Diterpene lactones |
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Alternative Parents | |
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Substituents | - Diterpenoid
- Diterpene lactone
- Xanthanolide-skeleton
- Tricarboxylic acid or derivatives
- Fatty alcohol
- Fatty acid ester
- Fatty acyl
- Benzenoid
- Gamma butyrolactone
- Monocyclic benzene moiety
- Tetrahydrofuran
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen 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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