Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 07:33:14 UTC |
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Updated at | 2022-09-09 07:33:14 UTC |
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NP-MRD ID | NP0281292 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4',6',7-triisopropyl-3',4'a,5',6,7',8-hexamethoxy-3,4,9',9'a-tetrahydrospiro[1-benzopyran-2,1'-xanthen]-2'-one |
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Description | AC1NRSLA belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. 4',6',7-triisopropyl-3',4'a,5',6,7',8-hexamethoxy-3,4,9',9'a-tetrahydrospiro[1-benzopyran-2,1'-xanthen]-2'-one is found in Uvaria scheffleri. AC1NRSLA is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC2=C(OC3(OC)C(C2)C2(CCC4=CC(OC)=C(C(C)C)C(OC)=C4O2)C(=O)C(OC)=C3C(C)C)C(OC)=C1C(C)C InChI=1S/C36H48O9/c1-18(2)26-23(38-7)15-21-13-14-35(44-29(21)31(26)40-9)25-17-22-16-24(39-8)27(19(3)4)32(41-10)30(22)45-36(25,43-12)28(20(5)6)33(42-11)34(35)37/h15-16,18-20,25H,13-14,17H2,1-12H3 |
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Synonyms | Not Available |
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Chemical Formula | C36H48O9 |
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Average Mass | 624.7710 Da |
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Monoisotopic Mass | 624.32983 Da |
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IUPAC Name | 3',4'a,5',6,7',8-hexamethoxy-4',6',7-tris(propan-2-yl)-2',3,4,4'a,9',9'a-hexahydrospiro[1-benzopyran-2,1'-xanthene]-2'-one |
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Traditional Name | 4',6',7-triisopropyl-3',4'a,5',6,7',8-hexamethoxy-3,4,9',9'a-tetrahydrospiro[1-benzopyran-2,1'-xanthene]-2'-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC2=C(OC3(OC)C(C2)C2(CCC4=CC(OC)=C(C(C)C)C(OC)=C4O2)C(=O)C(OC)=C3C(C)C)C(OC)=C1C(C)C |
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InChI Identifier | InChI=1S/C36H48O9/c1-18(2)26-23(38-7)15-21-13-14-35(44-29(21)31(26)40-9)25-17-22-16-24(39-8)27(19(3)4)32(41-10)30(22)45-36(25,43-12)28(20(5)6)33(42-11)34(35)37/h15-16,18-20,25H,13-14,17H2,1-12H3 |
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InChI Key | JTSFHYGCFPAFLN-UHFFFAOYSA-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 xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzopyrans |
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Sub Class | 1-benzopyrans |
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Direct Parent | Xanthenes |
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Alternative Parents | |
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Substituents | - Xanthene
- Cumene
- Anisole
- Ketal
- Alkyl aryl ether
- Cyclohexenone
- Benzenoid
- Ketone
- Acetal
- Oxacycle
- Ether
- Organic oxygen compound
- Organooxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Aldehyde
- 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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