Record Information |
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Version | 1.0 |
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Created at | 2021-06-21 00:42:06 UTC |
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Updated at | 2021-06-30 00:18:48 UTC |
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NP-MRD ID | NP0043234 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | isoabietenin A |
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Provided By | JEOL Database |
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Description | Isoabietenin A belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. isoabietenin A is found in Isodon tenuifolius. It was first documented in 2002 (PMID: 33651529). Based on a literature review very few articles have been published on Isoabietenin A (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454) (PMID: 26389451) (PMID: 26389436). |
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Structure | [H]OC([H])([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])OC3=C([H])C(=C([H])C4=C3[C@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]4([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H] InChI=1S/C20H28O3/c1-11(2)12-7-13-14(22)9-16-19(3,10-21)6-5-17-20(16,4)18(13)15(8-12)23-17/h7-8,11,14,16-17,21-22H,5-6,9-10H2,1-4H3/t14-,16+,17+,19+,20-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H28O3 |
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Average Mass | 316.4410 Da |
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Monoisotopic Mass | 316.20384 Da |
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IUPAC Name | (6R,8S,9R,12S,13S)-9-(hydroxymethyl)-9,13-dimethyl-3-(propan-2-yl)-15-oxatetracyclo[10.2.1.0^{5,14}.0^{8,13}]pentadeca-1,3,5(14)-trien-6-ol |
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Traditional Name | (6R,8S,9R,12S,13S)-9-(hydroxymethyl)-3-isopropyl-9,13-dimethyl-15-oxatetracyclo[10.2.1.0^{5,14}.0^{8,13}]pentadeca-1,3,5(14)-trien-6-ol |
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CAS Registry Number | Not Available |
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SMILES | [H]OC([H])([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])OC3=C([H])C(=C([H])C4=C3[C@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]4([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H] |
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InChI Identifier | InChI=1S/C20H28O3/c1-11(2)12-7-13-14(22)9-16-19(3,10-21)6-5-17-20(16,4)18(13)15(8-12)23-17/h7-8,11,14,16-17,21-22H,5-6,9-10H2,1-4H3/t14-,16+,17+,19+,20-/m1/s1 |
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InChI Key | GCVSQQORMBIOEJ-MTMXWMHZSA-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, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, acetone-d6, 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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Isodon tenuifolius | JEOL database | - Yang, J. -H., et al, J. Nat. Prod. 76, 256 (2013)
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. |
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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 | Diterpenoids |
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Direct Parent | Diterpenoids |
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Alternative Parents | |
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Substituents | - Diterpenoid
- Phenanthrene
- Tetralin
- Coumaran
- Cumene
- Alkyl aryl ether
- Benzenoid
- Secondary alcohol
- Oxacycle
- Ether
- Organoheterocyclic compound
- Organic oxygen compound
- Alcohol
- Hydrocarbon derivative
- Organooxygen compound
- Primary 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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