Record Information |
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Version | 2.0 |
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Created at | 2022-04-28 14:24:03 UTC |
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Updated at | 2022-04-28 14:24:03 UTC |
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NP-MRD ID | NP0069067 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-Sanguidimerine |
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Description | 1-[(11S)-12-methyl-5,7,17,19-tetraoxa-12-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁶,²⁰]Tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaen-11-yl]-3-[(23S)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]Tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl]propan-2-one belongs to the class of organic compounds known as dihydrobenzophenanthridine alkaloids. These are alkaloids containing a dihydrobenzophenanthridine skeleton, which is a tetracyclic compound containing a benzene fused to a dihydrophenanthridine moiety. (+)-Sanguidimerine is found in Bocconia arborea and Sanguinaria canadensis L. . Based on a literature review very few articles have been published on 1-[(11S)-12-methyl-5,7,17,19-tetraoxa-12-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁶,²⁰]Tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaen-11-yl]-3-[(23S)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]Tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl]propan-2-one. |
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Structure | CN1[C@@H](CC(=O)C[C@@H]2N(C)C3=C(C=CC4=CC5=C(OCO5)C=C34)C3=C2C2=C(OCO2)C=C3)C2=C(C=C3OCOC3=C2)C2=CC=C3C=C4OCOC4=CC3=C12 InChI=1S/C43H32N2O9/c1-44-31(30-16-39-38(52-19-53-39)15-29(30)26-6-4-22-10-35-37(51-18-49-35)14-28(22)42(26)44)11-23(46)12-32-40-24(7-8-33-43(40)54-20-47-33)25-5-3-21-9-34-36(50-17-48-34)13-27(21)41(25)45(32)2/h3-10,13-16,31-32H,11-12,17-20H2,1-2H3/t31-,32-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C43H32N2O9 |
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Average Mass | 720.7340 Da |
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Monoisotopic Mass | 720.21078 Da |
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IUPAC Name | 1-[(11S)-12-methyl-5,7,17,19-tetraoxa-12-azahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{16,20}]tetracosa-1(24),2(10),3,8,13,15,20,22-octaen-11-yl]-3-[(23S)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl]propan-2-one |
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Traditional Name | 1-[(11S)-12-methyl-5,7,17,19-tetraoxa-12-azahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{16,20}]tetracosa-1(24),2(10),3,8,13,15,20,22-octaen-11-yl]-3-[(23S)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl]propan-2-one |
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CAS Registry Number | Not Available |
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SMILES | CN1[C@@H](CC(=O)C[C@@H]2N(C)C3=C(C=CC4=CC5=C(OCO5)C=C34)C3=C2C2=C(OCO2)C=C3)C2=C(C=C3OCOC3=C2)C2=CC=C3C=C4OCOC4=CC3=C12 |
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InChI Identifier | InChI=1S/C43H32N2O9/c1-44-31(30-16-39-38(52-19-53-39)15-29(30)26-6-4-22-10-35-37(51-18-49-35)14-28(22)42(26)44)11-23(46)12-32-40-24(7-8-33-43(40)54-20-47-33)25-5-3-21-9-34-36(50-17-48-34)13-27(21)41(25)45(32)2/h3-10,13-16,31-32H,11-12,17-20H2,1-2H3/t31-,32-/m0/s1 |
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InChI Key | QCSGZGGDMVZRNW-ACHIHNKUSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 dihydrobenzophenanthridine alkaloids. These are alkaloids containing a dihydrobenzophenanthridine skeleton, which is a tetracyclic compound containing a benzene fused to a dihydrophenanthridine moiety. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | Benzophenanthridine alkaloids |
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Sub Class | Dihydrobenzophenanthridine alkaloids |
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Direct Parent | Dihydrobenzophenanthridine alkaloids |
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Alternative Parents | |
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Substituents | - Dihydrobenzophenanthridine alkaloid skeleton
- Phenanthridine
- Benzoquinoline
- Quinoline
- Naphthalene
- Benzodioxole
- Dialkylarylamine
- Tertiary aliphatic/aromatic amine
- Aralkylamine
- Benzenoid
- Beta-aminoketone
- Tertiary amine
- Ketone
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Acetal
- 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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