Record Information |
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Version | 2.0 |
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Created at | 2022-09-05 14:36:52 UTC |
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Updated at | 2022-09-05 14:36:52 UTC |
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NP-MRD ID | NP0215121 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 26,37-dimethyl (1r,6r,9r,10e,15r,20r,21s,24e,25s,26s,37r)-10,24-diethylidene-5-methyl-19-oxa-5,12,22,27-tetraazaundecacyclo[20.11.2.1⁹,¹⁵.1²¹,²⁵.0¹,²⁰.0²,¹⁸.0⁴,¹⁶.0⁶,¹².0⁶,¹⁵.0²⁰,²⁷.0²⁸,³³]heptatriaconta-2,4(16),17,28,30,32-hexaene-26,37-dicarboxylate |
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Description | 26,37-Dimethyl (1R,6R,9R,10E,15R,20R,21S,24E,25S,26S,37R)-10,24-diethylidene-5-methyl-19-oxa-5,12,22,27-tetraazaundecacyclo[20.11.2.1⁹,¹⁵.1²¹,²⁵.0¹,²⁰.0²,¹⁸.0⁴,¹⁶.0⁶,¹².0⁶,¹⁵.0²⁰,²⁷.0²⁸,³³]Heptatriaconta-2(18),3,16,28,30,32-hexaene-26,37-dicarboxylate belongs to the class of organic compounds known as pleiocarpaman alkaloids. These are alkaloids with a structure that is based on the pleiocarpaman skeleton. These alkaloids arise from the cyclization of a corynantheine precursor via C-16 to N-1. Based on a literature review very few articles have been published on 26,37-dimethyl (1R,6R,9R,10E,15R,20R,21S,24E,25S,26S,37R)-10,24-diethylidene-5-methyl-19-oxa-5,12,22,27-tetraazaundecacyclo[20.11.2.1⁹,¹⁵.1²¹,²⁵.0¹,²⁰.0²,¹⁸.0⁴,¹⁶.0⁶,¹².0⁶,¹⁵.0²⁰,²⁷.0²⁸,³³]Heptatriaconta-2(18),3,16,28,30,32-hexaene-26,37-dicarboxylate. |
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Structure | COC(=O)[C@@H]1[C@H]2C[C@@H]3N(CC[C@]45C6=CC=CC=C6N1[C@]34OC1=CC3=C(C=C51)N(C)[C@]14CC[C@@H]5[C@@H](C(=O)OC)[C@]31CCN4C\C5=C\C)C\C2=C\C InChI=1S/C41H46N4O5/c1-6-23-21-43-16-14-38-27-10-8-9-11-30(27)45-35(37(47)49-5)26(23)18-33(43)41(38,45)50-32-20-28-31(19-29(32)38)42(3)40-13-12-25-24(7-2)22-44(40)17-15-39(28,40)34(25)36(46)48-4/h6-11,19-20,25-26,33-35H,12-18,21-22H2,1-5H3/b23-6-,24-7-/t25-,26-,33-,34-,35-,38+,39-,40-,41-/m0/s1 |
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Synonyms | Value | Source |
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26,37-Dimethyl (1R,6R,9R,10E,15R,20R,21S,24E,25S,26S,37R)-10,24-diethylidene-5-methyl-19-oxa-5,12,22,27-tetraazaundecacyclo[20.11.2.1,.1,.0,.0,.0,.0,.0,.0,.0,]heptatriaconta-2(18),3,16,28,30,32-hexaene-26,37-dicarboxylic acid | Generator |
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Chemical Formula | C41H46N4O5 |
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Average Mass | 674.8420 Da |
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Monoisotopic Mass | 674.34682 Da |
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IUPAC Name | 26,37-dimethyl (1R,6R,9R,10E,15R,20R,21S,24E,25S,26S,37R)-10,24-diethylidene-5-methyl-19-oxa-5,12,22,27-tetraazaundecacyclo[20.11.2.1^{9,15}.1^{21,25}.0^{1,20}.0^{2,18}.0^{4,16}.0^{6,12}.0^{6,15}.0^{20,27}.0^{28,33}]heptatriaconta-2,4(16),17,28,30,32-hexaene-26,37-dicarboxylate |
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Traditional Name | 26,37-dimethyl (1R,6R,9R,10E,15R,20R,21S,24E,25S,26S,37R)-10,24-diethylidene-5-methyl-19-oxa-5,12,22,27-tetraazaundecacyclo[20.11.2.1^{9,15}.1^{21,25}.0^{1,20}.0^{2,18}.0^{4,16}.0^{6,12}.0^{6,15}.0^{20,27}.0^{28,33}]heptatriaconta-2,4(16),17,28,30,32-hexaene-26,37-dicarboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)[C@@H]1[C@H]2C[C@@H]3N(CC[C@]45C6=CC=CC=C6N1[C@]34OC1=CC3=C(C=C51)N(C)[C@]14CC[C@@H]5[C@@H](C(=O)OC)[C@]31CCN4C\C5=C\C)C\C2=C\C |
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InChI Identifier | InChI=1S/C41H46N4O5/c1-6-23-21-43-16-14-38-27-10-8-9-11-30(27)45-35(37(47)49-5)26(23)18-33(43)41(38,45)50-32-20-28-31(19-29(32)38)42(3)40-13-12-25-24(7-2)22-44(40)17-15-39(28,40)34(25)36(46)48-4/h6-11,19-20,25-26,33-35H,12-18,21-22H2,1-5H3/b23-6-,24-7-/t25-,26-,33-,34-,35-,38+,39-,40-,41-/m0/s1 |
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InChI Key | MZJVUGUEYOIDJD-BKMMNQBBSA-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 pleiocarpaman alkaloids. These are alkaloids with a structure that is based on the pleiocarpaman skeleton. These alkaloids arise from the cyclization of a corynantheine precursor via C-16 to N-1. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | Pleiocarpaman alkaloids |
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Sub Class | Not Available |
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Direct Parent | Pleiocarpaman alkaloids |
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Alternative Parents | |
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Substituents | - Pleiocarpaman skeleton
- Indolo[3,2-1de][1,5]naphthyridine
- Pyridoindole
- Alpha-amino acid ester
- Carbazole
- Beta-carboline
- Pyrroloindole
- Alpha-amino acid or derivatives
- Quinolizidine
- Naphthyridine
- Diazanaphthalene
- Coumaran
- Indole
- Piperidinecarboxylic acid
- Indole or derivatives
- Dialkylarylamine
- Azepane
- Aralkylamine
- N-alkylpyrrolidine
- Dicarboxylic acid or derivatives
- Benzenoid
- Piperidine
- Methyl ester
- Pyrrolidine
- Pyrrole
- Amino acid or derivatives
- Carboxylic acid ester
- Tertiary aliphatic amine
- Tertiary amine
- Organoheterocyclic compound
- Azacycle
- Oxacycle
- Carboxylic acid derivative
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Amine
- Organonitrogen compound
- Organooxygen compound
- Organic nitrogen 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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