Record Information |
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Version | 1.0 |
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Created at | 2021-06-20 20:02:11 UTC |
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Updated at | 2021-06-30 00:08:58 UTC |
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NP-MRD ID | NP0037010 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 9,12-di-O-methylsubamol |
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Provided By | JEOL Database |
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Description | 9,12-Di-O-methylsubamol belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. 9,12-di-O-methylsubamol is found in Cinnamomum subavenium. It was first documented in 2012 (Lin, H. -C., et al.). Based on a literature review very few articles have been published on 9,12-di-O-methylsubamol. |
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Structure | [H]OC1=C([H])C2=C(C([H])=C1OC([H])([H])[H])C(=C([H])C([H])([H])C1=C2C([H])=C([H])C(OC([H])([H])[H])=C1[H])C([H])([H])OC([H])([H])[H] InChI=1S/C19H20O4/c1-21-11-13-5-4-12-8-14(22-2)6-7-15(12)17-9-18(20)19(23-3)10-16(13)17/h5-10,20H,4,11H2,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C19H20O4 |
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Average Mass | 312.3650 Da |
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Monoisotopic Mass | 312.13616 Da |
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IUPAC Name | 5,13-dimethoxy-8-(methoxymethyl)tricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2(7),3,5,8,12,14-heptaen-4-ol |
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Traditional Name | 5,13-dimethoxy-8-(methoxymethyl)tricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2(7),3,5,8,12,14-heptaen-4-ol |
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CAS Registry Number | Not Available |
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SMILES | [H]OC1=C([H])C2=C(C([H])=C1OC([H])([H])[H])C(=C([H])C([H])([H])C1=C2C([H])=C([H])C(OC([H])([H])[H])=C1[H])C([H])([H])OC([H])([H])[H] |
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InChI Identifier | InChI=1S/C19H20O4/c1-21-11-13-5-4-12-8-14(22-2)6-7-15(12)17-9-18(20)19(23-3)10-16(13)17/h5-10,20H,4,11H2,1-3H3 |
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InChI Key | DTTBDPHYRUIKAU-UHFFFAOYSA-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, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CD3OD, 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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Cinnamomum subavenium | JEOL database | - Lin, H. -C., et al, J. Nat. Prod. 75, 1735 (2012)
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenol ethers |
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Sub Class | Anisoles |
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Direct Parent | Anisoles |
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Alternative Parents | |
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Substituents | - Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Alkyl aryl ether
- Ether
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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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