| Record Information |
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| Version | 2.0 |
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| Created at | 2023-11-29 04:27:45 UTC |
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| Updated at | 2024-09-03 04:18:12 UTC |
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| NP-MRD ID | NP0332156 |
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| Natural Product DOI | https://doi.org/10.57994/1313 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 9R-Hydroxyhomomedicarpinol A |
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| Description | 9R-Hydroxyhomomedicarpinol A belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. Based on a literature review very few articles have been published on 9R-Hydroxyhomomedicarpinol A. |
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| Structure | [H][C@]12COC3=C(C=CC(O)=C3)[C@]1([H])OC1=CC(OC)=CC=C1[C@@H]2O InChI=1S/C17H16O5/c1-20-10-3-5-11-15(7-10)22-17-12-4-2-9(18)6-14(12)21-8-13(17)16(11)19/h2-7,13,16-19H,8H2,1H3/t13-,16+,17+/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C17H16O5 |
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| Average Mass | 300.3100 Da |
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| Monoisotopic Mass | 300.09977 Da |
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| IUPAC Name | (5aR,11aR,12R)-3-methoxy-5a,11,11a,12-tetrahydro-5,10-dioxatetraphene-8,12-diol |
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| Traditional Name | (5aR,11aR,12R)-3-methoxy-5a,11,11a,12-tetrahydro-5,10-dioxatetraphene-8,12-diol |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@]12COC3=C(C=CC(O)=C3)[C@]1([H])OC1=CC(OC)=CC=C1[C@@H]2O |
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| InChI Identifier | InChI=1S/C17H16O5/c1-20-10-3-5-11-15(7-10)22-17-12-4-2-9(18)6-14(12)21-8-13(17)16(11)19/h2-7,13,16-19H,8H2,1H3/t13-,16+,17+/m1/s1 |
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| InChI Key | YVNDLSYGPCZNNJ-COXVUDFISA-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, 600 MHz, CD3OD, experimental) | wangxn@sdu.edu.cn | Shandong University | Xiao-Ning Wang | 2023-11-29 | View Spectrum | | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | wangxn@sdu.edu.cn | Shandong University | Xiao-Ning Wang | 2023-11-29 | View Spectrum | | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | wangxn@sdu.edu.cn | Shandong University | Xiao-Ning Wang | 2023-11-29 | View Spectrum | | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | wangxn@sdu.edu.cn | Shandong University | Xiao-Ning Wang | 2023-11-29 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental) | wangxn@sdu.edu.cn | Shandong University | Xiao-Ning Wang | 2023-11-29 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental) | wangxn@sdu.edu.cn | Shandong University | Xiao-Ning Wang | 2023-11-29 | 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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| Description | This compound belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Benzopyrans |
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| Sub Class | 1-benzopyrans |
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| Direct Parent | 1-benzopyrans |
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| Alternative Parents | |
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| Substituents | - 1-benzopyran
- Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Oxane
- Secondary alcohol
- Oxacycle
- Ether
- Organic oxygen compound
- 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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