Record Information |
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Version | 1.0 |
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Created at | 2022-09-01 23:57:16 UTC |
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Updated at | 2022-09-01 23:57:16 UTC |
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NP-MRD ID | NP0144876 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {2,2',4'-trimethyl-1h,1'h-[3,7'-biindol]-4-yl}methanol |
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Description | {2,2',4'-Trimethyl-1H,1'H-[3,7'-biindole]-4-yl}methanol belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. {2,2',4'-trimethyl-1h,1'h-[3,7'-biindol]-4-yl}methanol is found in Tricholoma sciodes. {2,2',4'-Trimethyl-1H,1'H-[3,7'-biindole]-4-yl}methanol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1=CC2=C(C)C=CC(=C2N1)C1=C(C)NC2=CC=CC(CO)=C12 InChI=1S/C20H20N2O/c1-11-7-8-15(20-16(11)9-12(2)21-20)18-13(3)22-17-6-4-5-14(10-23)19(17)18/h4-9,21-23H,10H2,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C20H20N2O |
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Average Mass | 304.3930 Da |
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Monoisotopic Mass | 304.15756 Da |
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IUPAC Name | [3-(2,4-dimethyl-1H-indol-7-yl)-2-methyl-1H-indol-4-yl]methanol |
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Traditional Name | [3-(2,4-dimethyl-1H-indol-7-yl)-2-methyl-1H-indol-4-yl]methanol |
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CAS Registry Number | Not Available |
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SMILES | CC1=CC2=C(C)C=CC(=C2N1)C1=C(C)NC2=CC=CC(CO)=C12 |
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InChI Identifier | InChI=1S/C20H20N2O/c1-11-7-8-15(20-16(11)9-12(2)21-20)18-13(3)22-17-6-4-5-14(10-23)19(17)18/h4-9,21-23H,10H2,1-3H3 |
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InChI Key | SBTXBKCHDDDFJM-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 indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Indoles and derivatives |
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Sub Class | Indoles |
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Direct Parent | Indoles |
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Alternative Parents | |
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Substituents | - Indole
- Benzenoid
- Substituted pyrrole
- Heteroaromatic compound
- Pyrrole
- Azacycle
- Organic nitrogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Aromatic alcohol
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- 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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