Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 16:22:45 UTC |
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Updated at | 2022-09-05 16:22:46 UTC |
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NP-MRD ID | NP0216425 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl (1r,9r,10r,13r,20s)-9-hydroxy-8-[(1r,9r,12r,13z)-8-(methoxycarbonyl)-20-oxo-19-oxa-8,16-diazapentacyclo[8.8.2.2⁹,¹².0¹,⁹.0²,⁷]docosa-2,4,6,13-tetraen-5-yl]-8,17-diazahexacyclo[11.6.1.1¹⁰,¹³.0¹,⁹.0²,⁷.0¹⁷,²⁰]henicosa-2,4,6,14-tetraene-10-carboxylate |
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Description | Tenuiphylline belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. Based on a literature review very few articles have been published on Tenuiphylline. |
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Structure | COC(=O)N1C2=CC(=CC=C2[C@]23CCNC\C=C/[C@@H]4CC[C@]12C(C4)C(=O)O3)N1C2=CC=CC=C2[C@@]23CCN4CC=C[C@]5(CC[C@](C5)(C(=O)OC)[C@@]12O)[C@@H]34 InChI=1S/C42H46N4O7/c1-51-35(48)38-16-15-37(25-38)13-6-21-44-22-18-39(34(37)44)28-8-3-4-9-31(28)45(42(38,39)50)27-10-11-29-32(24-27)46(36(49)52-2)40-14-12-26-7-5-19-43-20-17-41(29,40)53-33(47)30(40)23-26/h3-11,13,24,26,30,34,43,50H,12,14-23,25H2,1-2H3/b7-5-/t26-,30?,34+,37-,38+,39-,40-,41-,42+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C42H46N4O7 |
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Average Mass | 718.8510 Da |
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Monoisotopic Mass | 718.33665 Da |
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IUPAC Name | methyl (1R,9R,10R,13R,20S)-9-hydroxy-8-[(1R,9R,12R,13Z)-8-(methoxycarbonyl)-20-oxo-19-oxa-8,16-diazapentacyclo[8.8.2.2^{9,12}.0^{1,9}.0^{2,7}]docosa-2,4,6,13-tetraen-5-yl]-8,17-diazahexacyclo[11.6.1.1^{10,13}.0^{1,9}.0^{2,7}.0^{17,20}]henicosa-2,4,6,14-tetraene-10-carboxylate |
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Traditional Name | methyl (1R,9R,10R,13R,20S)-9-hydroxy-8-[(1R,9R,12R,13Z)-8-(methoxycarbonyl)-20-oxo-19-oxa-8,16-diazapentacyclo[8.8.2.2^{9,12}.0^{1,9}.0^{2,7}]docosa-2,4,6,13-tetraen-5-yl]-8,17-diazahexacyclo[11.6.1.1^{10,13}.0^{1,9}.0^{2,7}.0^{17,20}]henicosa-2,4,6,14-tetraene-10-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)N1C2=CC(=CC=C2[C@]23CCNC\C=C/[C@@H]4CC[C@]12C(C4)C(=O)O3)N1C2=CC=CC=C2[C@@]23CCN4CC=C[C@]5(CC[C@](C5)(C(=O)OC)[C@@]12O)[C@@H]34 |
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InChI Identifier | InChI=1S/C42H46N4O7/c1-51-35(48)38-16-15-37(25-38)13-6-21-44-22-18-39(34(37)44)28-8-3-4-9-31(28)45(42(38,39)50)27-10-11-29-32(24-27)46(36(49)52-2)40-14-12-26-7-5-19-43-20-17-41(29,40)53-33(47)30(40)23-26/h3-11,13,24,26,30,34,43,50H,12,14-23,25H2,1-2H3/b7-5-/t26-,30?,34+,37-,38+,39-,40-,41-,42+/m1/s1 |
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InChI Key | JCAKCTKCDWJFIM-QKFZOGJKSA-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. |
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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 | Carbazoles |
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Direct Parent | Carbazoles |
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Alternative Parents | |
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Substituents | - Carbazole
- Alkyldiarylamine
- Indolecarboxylic acid derivative
- Indolecarboxylic acid
- Aralkylamine
- Benzenoid
- N-alkylpyrrolidine
- Gamma butyrolactone
- Dicarboxylic acid or derivatives
- Methyl ester
- Carbamic acid ester
- Tetrahydrofuran
- Pyrrolidine
- Cyclic alcohol
- Tertiary aliphatic amine
- Tertiary amine
- Carbonic acid derivative
- Lactone
- Carboxylic acid ester
- Amino acid or derivatives
- Oxacycle
- Azacycle
- Secondary amine
- Secondary aliphatic amine
- Carboxylic acid derivative
- Alkanolamine
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Amine
- 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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