| Record Information |
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| Version | 2.0 |
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| Created at | 2021-06-19 17:29:22 UTC |
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| Updated at | 2021-06-29 23:50:14 UTC |
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| NP-MRD ID | NP0025343 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | phanginin H |
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| Provided By | JEOL Database |
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| Description | phanginin H is found in Caesalpinia sappan Linn. phanginin H was first documented in 2008 (Yodsaoue, O., et al.). Based on a literature review a small amount of articles have been published on Phanginin H. |
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| Structure | [H]C1=C([H])C2=C(O1)[C@]1([H])OC([H])([H])[C@]34C([H])([H])C([H])([H])C([H])([H])[C@](C(=O)OC([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]([H])([C@]14[H])[C@@]2([H])C([H])([H])[H] InChI=1S/C21H28O4/c1-12-13-5-6-15-20(2,19(22)23-3)8-4-9-21(15)11-25-18(16(13)21)17-14(12)7-10-24-17/h7,10,12-13,15-16,18H,4-6,8-9,11H2,1-3H3/t12-,13+,15+,16-,18-,20-,21-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C21H28O4 |
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| Average Mass | 344.4510 Da |
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| Monoisotopic Mass | 344.19876 Da |
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| IUPAC Name | methyl (1R,4R,10R,11S,14R,15R,19S)-10,15-dimethyl-3,6-dioxapentacyclo[9.7.1.0^{1,14}.0^{4,19}.0^{5,9}]nonadeca-5(9),7-diene-15-carboxylate |
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| Traditional Name | methyl (1R,4R,10R,11S,14R,15R,19S)-10,15-dimethyl-3,6-dioxapentacyclo[9.7.1.0^{1,14}.0^{4,19}.0^{5,9}]nonadeca-5(9),7-diene-15-carboxylate |
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| CAS Registry Number | Not Available |
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| SMILES | [H]C1=C([H])C2=C(O1)[C@]1([H])OC([H])([H])[C@]34C([H])([H])C([H])([H])C([H])([H])[C@](C(=O)OC([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]([H])([C@]14[H])[C@@]2([H])C([H])([H])[H] |
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| InChI Identifier | InChI=1S/C21H28O4/c1-12-13-5-6-15-20(2,19(22)23-3)8-4-9-21(15)11-25-18(16(13)21)17-14(12)7-10-24-17/h7,10,12-13,15-16,18H,4-6,8-9,11H2,1-3H3/t12-,13+,15+,16-,18-,20-,21-/m1/s1 |
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| InChI Key | QWUTUYGUGLFBMY-UQOSMDEQSA-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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| 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | Predicted Spectra |
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| Not Available | | 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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| Caesalpinia sappan Linn. | JEOL database | - Yodsaoue, O., et al, Phytochem. 69, 1242 (2008)
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Naphthofurans |
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| Sub Class | Not Available |
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| Direct Parent | Naphthofurans |
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| Alternative Parents | |
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| Substituents | - Naphthofuran
- Benzofuran
- Furan
- Heteroaromatic compound
- Oxolane
- Methyl ester
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Oxacycle
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- 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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