Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 22:37:19 UTC |
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Updated at | 2022-09-05 22:37:19 UTC |
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NP-MRD ID | NP0221130 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 10-({6-[2-(dimethylamino)ethyl]-2h-1,3-benzodioxol-5-yl}(hydroxy)methyl)-3,5,11-trioxatricyclo[7.3.0.0²,⁶]dodeca-1(9),2(6),7-trien-12-one |
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Description | 6-[(R)-[6-[2-(Dimethylamino)ethyl]-1,3-benzodioxol-5-yl](hydroxy)methyl]furo[3,4-e]-1,3-benzodioxol-8(6H)-one belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone. 10-({6-[2-(dimethylamino)ethyl]-2h-1,3-benzodioxol-5-yl}(hydroxy)methyl)-3,5,11-trioxatricyclo[7.3.0.0²,⁶]dodeca-1(9),2(6),7-trien-12-one is found in Fumaria indica and Fumaria vaillantii. Based on a literature review very few articles have been published on 6-[(R)-[6-[2-(Dimethylamino)ethyl]-1,3-benzodioxol-5-yl](hydroxy)methyl]furo[3,4-e]-1,3-benzodioxol-8(6H)-one. |
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Structure | CN(C)CCC1=CC2=C(OCO2)C=C1C(O)C1OC(=O)C2=C1C=CC1=C2OCO1 InChI=1S/C21H21NO7/c1-22(2)6-5-11-7-15-16(27-9-26-15)8-13(11)18(23)19-12-3-4-14-20(28-10-25-14)17(12)21(24)29-19/h3-4,7-8,18-19,23H,5-6,9-10H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C21H21NO7 |
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Average Mass | 399.3990 Da |
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Monoisotopic Mass | 399.13180 Da |
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IUPAC Name | 10-({6-[2-(dimethylamino)ethyl]-2H-1,3-benzodioxol-5-yl}(hydroxy)methyl)-3,5,11-trioxatricyclo[7.3.0.0^{2,6}]dodeca-1,6,8-trien-12-one |
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Traditional Name | 10-({6-[2-(dimethylamino)ethyl]-2H-1,3-benzodioxol-5-yl}(hydroxy)methyl)-3,5,11-trioxatricyclo[7.3.0.0^{2,6}]dodeca-1,6,8-trien-12-one |
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CAS Registry Number | Not Available |
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SMILES | CN(C)CCC1=CC2=C(OCO2)C=C1C(O)C1OC(=O)C2=C1C=CC1=C2OCO1 |
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InChI Identifier | InChI=1S/C21H21NO7/c1-22(2)6-5-11-7-15-16(27-9-26-15)8-13(11)18(23)19-12-3-4-14-20(28-10-25-14)17(12)21(24)29-19/h3-4,7-8,18-19,23H,5-6,9-10H2,1-2H3 |
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InChI Key | YLDLNSVEMCPXKU-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 benzofuranones. These are organic compounds containing a benzene ring fused to a furanone. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzofurans |
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Sub Class | Benzofuranones |
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Direct Parent | Benzofuranones |
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Alternative Parents | |
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Substituents | - Benzofuranone
- Isobenzofuranone
- Phthalide
- Benzodioxole
- Isocoumaran
- Phenethylamine
- Aralkylamine
- Benzenoid
- Amino acid or derivatives
- Carboxylic acid ester
- Lactone
- Tertiary aliphatic amine
- Tertiary amine
- Secondary alcohol
- Acetal
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Oxacycle
- Amine
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Organopnictogen compound
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen compound
- Organic nitrogen compound
- Aromatic 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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