Record Information |
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Version | 1.0 |
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Created at | 2021-06-21 00:42:09 UTC |
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Updated at | 2021-06-30 00:18:48 UTC |
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NP-MRD ID | NP0043235 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | isoabietenin B |
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Provided By | JEOL Database![JEOL Logo](/attributions/jeol_logo.png) |
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Description | Isoabietenin B belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. isoabietenin B is found in Isodon tenuifolius. It was first documented in 2013 (Yang, J. -H., et al.). Based on a literature review very few articles have been published on Isoabietenin B. |
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Structure | [H]OC([H])([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]2(C3=C(C([H])([H])[C@](O[H])(C([H])([H])C3=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]12[H])C([H])([H])[H] InChI=1S/C20H32O4/c1-12(2)20(24)9-13-14(22)8-16-18(3,11-21)6-5-7-19(16,4)17(13)15(23)10-20/h12,14,16,21-22,24H,5-11H2,1-4H3/t14-,16+,18+,19+,20+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H32O4 |
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Average Mass | 336.4720 Da |
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Monoisotopic Mass | 336.23006 Da |
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IUPAC Name | (2S,4bS,8R,8aR,10R)-2,10-dihydroxy-8-(hydroxymethyl)-4b,8-dimethyl-2-(propan-2-yl)-1,2,3,4,4b,5,6,7,8,8a,9,10-dodecahydrophenanthren-4-one |
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Traditional Name | (2S,4bS,8R,8aR,10R)-2,10-dihydroxy-8-(hydroxymethyl)-2-isopropyl-4b,8-dimethyl-1,3,5,6,7,8a,9,10-octahydrophenanthren-4-one |
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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([H])([H])[C@@]2(C3=C(C([H])([H])[C@](O[H])(C([H])([H])C3=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]12[H])C([H])([H])[H] |
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InChI Identifier | InChI=1S/C20H32O4/c1-12(2)20(24)9-13-14(22)8-16-18(3,11-21)6-5-7-19(16,4)17(13)15(23)10-20/h12,14,16,21-22,24H,5-11H2,1-4H3/t14-,16+,18+,19+,20+/m1/s1 |
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InChI Key | QJBRRHRRFOMXBL-KXAOQFNBSA-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, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, C5D5N, 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 | - Abietane diterpenoid
- Diterpenoid
- Hydrophenanthrene
- Phenanthrene
- Cyclohexenone
- Tertiary alcohol
- Secondary alcohol
- Ketone
- Primary alcohol
- Organooxygen compound
- Alcohol
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic 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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