| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-06 05:46:55 UTC |
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| Updated at | 2022-09-06 05:46:56 UTC |
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| NP-MRD ID | NP0226665 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 7'-(3,3-dimethyloxirane-2-carbonyl)-1-formyl-2'-hydroxy-1,6-dimethyl-3a-(methylamino)-4,6,7,8,9,9a,10,10a-octahydro-3h-spiro[cyclopenta[b]quinolizine-2,3'-indol]-8-yl acetate |
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| Description | SCHEMBL13918074 belongs to the class of organic compounds known as delta amino acids and derivatives. Delta amino acids and derivatives are compounds containing a carboxylic acid group and an amino group at the C5 carbon atom. 7'-(3,3-dimethyloxirane-2-carbonyl)-1-formyl-2'-hydroxy-1,6-dimethyl-3a-(methylamino)-4,6,7,8,9,9a,10,10a-octahydro-3h-spiro[cyclopenta[b]quinolizine-2,3'-indol]-8-yl acetate is found in Penicillium waksmanii. Based on a literature review very few articles have been published on SCHEMBL13918074. |
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| Structure | CNC12CC3(C(O)=NC4=C(C=CC=C34)C(=O)C3OC3(C)C)C(C)(C=O)C1CC1CC(CC(C)N1C2)OC(C)=O InChI=1S/C30H39N3O6/c1-16-10-19(38-17(2)35)11-18-12-22-28(5,15-34)30(13-29(22,31-6)14-33(16)18)21-9-7-8-20(23(21)32-26(30)37)24(36)25-27(3,4)39-25/h7-9,15-16,18-19,22,25,31H,10-14H2,1-6H3,(H,32,37) |
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| Synonyms | Not Available |
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| Chemical Formula | C30H39N3O6 |
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| Average Mass | 537.6570 Da |
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| Monoisotopic Mass | 537.28389 Da |
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| IUPAC Name | 7'-(3,3-dimethyloxirane-2-carbonyl)-1-formyl-2'-hydroxy-1,6-dimethyl-3a-(methylamino)-3,3a,4,6,7,8,9,9a,10,10a-decahydro-1H-spiro[cyclopenta[b]quinolizine-2,3'-indole]-8-yl acetate |
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| Traditional Name | 7'-(3,3-dimethyloxirane-2-carbonyl)-1-formyl-2'-hydroxy-1,6-dimethyl-3a-(methylamino)-4,6,7,8,9,9a,10,10a-octahydro-3H-spiro[cyclopenta[b]quinolizine-2,3'-indole]-8-yl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | CNC12CC3(C(O)=NC4=C(C=CC=C34)C(=O)C3OC3(C)C)C(C)(C=O)C1CC1CC(CC(C)N1C2)OC(C)=O |
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| InChI Identifier | InChI=1S/C30H39N3O6/c1-16-10-19(38-17(2)35)11-18-12-22-28(5,15-34)30(13-29(22,31-6)14-33(16)18)21-9-7-8-20(23(21)32-26(30)37)24(36)25-27(3,4)39-25/h7-9,15-16,18-19,22,25,31H,10-14H2,1-6H3,(H,32,37) |
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| InChI Key | ODTKFWRIIHNFDF-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 delta amino acids and derivatives. Delta amino acids and derivatives are compounds containing a carboxylic acid group and an amino group at the C5 carbon atom. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Amino acids, peptides, and analogues |
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| Direct Parent | Delta amino acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Delta amino acid or derivatives
- Quinolizidine
- Quinolizine
- Indole or derivatives
- Dihydroindole
- Aryl alkyl ketone
- Aryl ketone
- 3-aminopiperidine
- Aralkylamine
- Oxirane carboxylic acid or derivatives
- Piperidine
- Benzenoid
- Vinylogous amide
- Tertiary aliphatic amine
- Tertiary amine
- Secondary carboxylic acid amide
- Carboxamide group
- Carboxylic acid ester
- Lactam
- Ketone
- Secondary amine
- Organoheterocyclic compound
- Azacycle
- Oxacycle
- Dialkyl ether
- Monocarboxylic acid or derivatives
- Secondary aliphatic amine
- Oxirane
- Ether
- Aldehyde
- Organopnictogen compound
- Organic oxide
- Organonitrogen compound
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic nitrogen compound
- 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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