| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 07:04:59 UTC |
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| Updated at | 2022-09-12 07:04:59 UTC |
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| NP-MRD ID | NP0325942 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1r,10s,11s,14s)-5-isopropyl-14-methoxy-11-methyl-13-oxatetracyclo[9.3.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6-trien-4-ol |
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| Description | (-)-(4S,5S,10R,20S)-12,18-dihydroxyabieta-8,11,13-trien-20-aldehyde 18,20-methyl acetal belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (1r,10s,11s,14s)-5-isopropyl-14-methoxy-11-methyl-13-oxatetracyclo[9.3.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6-trien-4-ol is found in Fraxinus sieboldiana. Based on a literature review very few articles have been published on (-)-(4S,5S,10R,20S)-12,18-dihydroxyabieta-8,11,13-trien-20-aldehyde 18,20-methyl acetal. |
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| Structure | CO[C@H]1OC[C@@]2(C)CCC[C@]11[C@H]2CCC2=CC(C(C)C)=C(O)C=C12 InChI=1S/C21H30O3/c1-13(2)15-10-14-6-7-18-20(3)8-5-9-21(18,16(14)11-17(15)22)19(23-4)24-12-20/h10-11,13,18-19,22H,5-9,12H2,1-4H3/t18-,19-,20+,21-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C21H30O3 |
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| Average Mass | 330.4680 Da |
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| Monoisotopic Mass | 330.21949 Da |
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| IUPAC Name | (1R,10S,11S,14S)-14-methoxy-11-methyl-5-(propan-2-yl)-13-oxatetracyclo[9.3.3.0^{1,10}.0^{2,7}]heptadeca-2,4,6-trien-4-ol |
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| Traditional Name | (1R,10S,11S,14S)-5-isopropyl-14-methoxy-11-methyl-13-oxatetracyclo[9.3.3.0^{1,10}.0^{2,7}]heptadeca-2,4,6-trien-4-ol |
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| CAS Registry Number | Not Available |
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| SMILES | CO[C@H]1OC[C@@]2(C)CCC[C@]11[C@H]2CCC2=CC(C(C)C)=C(O)C=C12 |
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| InChI Identifier | InChI=1S/C21H30O3/c1-13(2)15-10-14-6-7-18-20(3)8-5-9-21(18,16(14)11-17(15)22)19(23-4)24-12-20/h10-11,13,18-19,22H,5-9,12H2,1-4H3/t18-,19-,20+,21-/m0/s1 |
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| InChI Key | UBQQOJDZHPQINO-BURNTYAHSA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | |
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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
- Naphthopyran
- Phenanthrene
- Naphthalene
- Tetralin
- 1-hydroxy-2-unsubstituted benzenoid
- Pyran
- Oxane
- Benzenoid
- Oxacycle
- Acetal
- Organoheterocyclic compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | |
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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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