Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 03:39:23 UTC |
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Updated at | 2022-09-11 03:39:24 UTC |
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NP-MRD ID | NP0309214 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-{3-methoxy-5,7,13-trioxa-11,17-diazaheptacyclo[14.6.1.0¹,¹².0²,¹⁰.0⁴,⁸.0¹⁵,²⁰.0¹⁷,²²]tricosa-2(10),3,8,11-tetraen-19-ylidene}ethanol |
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Description | 2-{3-Methoxy-5,7,13-trioxa-11,17-diazaheptacyclo[14.6.1.0¹,¹².0²,¹⁰.0⁴,⁸.0¹⁵,²⁰.0¹⁷,²²]Tricosa-2,4(8),9,11-tetraen-19-ylidene}ethan-1-ol belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. 2-{3-methoxy-5,7,13-trioxa-11,17-diazaheptacyclo[14.6.1.0¹,¹².0²,¹⁰.0⁴,⁸.0¹⁵,²⁰.0¹⁷,²²]tricosa-2(10),3,8,11-tetraen-19-ylidene}ethanol is found in Gardneria ovata. Based on a literature review very few articles have been published on 2-{3-methoxy-5,7,13-trioxa-11,17-diazaheptacyclo[14.6.1.0¹,¹².0²,¹⁰.0⁴,⁸.0¹⁵,²⁰.0¹⁷,²²]Tricosa-2,4(8),9,11-tetraen-19-ylidene}ethan-1-ol. |
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Structure | COC1=C2OCOC2=CC2=C1C13CC4C(COC1=N2)C1CC3N4CC1=CCO InChI=1S/C21H22N2O5/c1-25-19-17-13(5-15-18(19)28-9-27-15)22-20-21(17)6-14-12(8-26-20)11-4-16(21)23(14)7-10(11)2-3-24/h2,5,11-12,14,16,24H,3-4,6-9H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C21H22N2O5 |
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Average Mass | 382.4160 Da |
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Monoisotopic Mass | 382.15287 Da |
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IUPAC Name | 2-{3-methoxy-5,7,13-trioxa-11,17-diazaheptacyclo[14.6.1.0^{1,12}.0^{2,10}.0^{4,8}.0^{15,20}.0^{17,22}]tricosa-2(10),3,8,11-tetraen-19-ylidene}ethan-1-ol |
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Traditional Name | 2-{3-methoxy-5,7,13-trioxa-11,17-diazaheptacyclo[14.6.1.0^{1,12}.0^{2,10}.0^{4,8}.0^{15,20}.0^{17,22}]tricosa-2(10),3,8,11-tetraen-19-ylidene}ethanol |
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CAS Registry Number | Not Available |
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SMILES | COC1=C2OCOC2=CC2=C1C13CC4C(COC1=N2)C1CC3N4CC1=CCO |
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InChI Identifier | InChI=1S/C21H22N2O5/c1-25-19-17-13(5-15-18(19)28-9-27-15)22-20-21(17)6-14-12(8-26-20)11-4-16(21)23(14)7-10(11)2-3-24/h2,5,11-12,14,16,24H,3-4,6-9H2,1H3 |
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InChI Key | UNRLUEYVDLNGBH-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 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. |
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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 | 3-alkylindoles |
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Alternative Parents | |
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Substituents | - 3-alkylindole
- Benzodioxole
- Indolizidine
- Anisole
- Quinuclidine
- Alkyl aryl ether
- Oxepane
- Aralkylamine
- Piperidine
- Benzenoid
- N-alkylpyrrolidine
- Pyrrolidine
- Tertiary aliphatic amine
- Tertiary amine
- Acetal
- Ether
- Oxacycle
- Azacycle
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organonitrogen compound
- Hydrocarbon derivative
- Alcohol
- Organopnictogen compound
- Organooxygen compound
- Organic nitrogen compound
- Amine
- Primary alcohol
- Organic oxygen compound
- 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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