Record Information |
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Version | 2.0 |
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Created at | 2022-09-05 20:32:27 UTC |
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Updated at | 2022-09-05 20:32:27 UTC |
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NP-MRD ID | NP0219526 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl 5-(hydroxymethyl)-6-methyl-4-{9h-pyrido[3,4-b]indol-1-ylmethyl}-5,6-dihydro-4h-pyran-3-carboxylate |
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Description | Methyl 3-(hydroxymethyl)-2-methyl-4-({9H-pyrido[3,4-b]indol-1-yl}methyl)-3,4-dihydro-2H-pyran-5-carboxylate belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole. Based on a literature review very few articles have been published on methyl 3-(hydroxymethyl)-2-methyl-4-({9H-pyrido[3,4-b]indol-1-yl}methyl)-3,4-dihydro-2H-pyran-5-carboxylate. |
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Structure | COC(=O)C1=COC(C)C(CO)C1CC1=NC=CC2=C1NC1=C2C=CC=C1 InChI=1S/C21H22N2O4/c1-12-16(10-24)15(17(11-27-12)21(25)26-2)9-19-20-14(7-8-22-19)13-5-3-4-6-18(13)23-20/h3-8,11-12,15-16,23-24H,9-10H2,1-2H3 |
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Synonyms | Value | Source |
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Methyl 3-(hydroxymethyl)-2-methyl-4-({9h-pyrido[3,4-b]indol-1-yl}methyl)-3,4-dihydro-2H-pyran-5-carboxylic acid | Generator |
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Chemical Formula | C21H22N2O4 |
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Average Mass | 366.4170 Da |
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Monoisotopic Mass | 366.15796 Da |
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IUPAC Name | methyl 3-(hydroxymethyl)-2-methyl-4-({9H-pyrido[3,4-b]indol-1-yl}methyl)-3,4-dihydro-2H-pyran-5-carboxylate |
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Traditional Name | methyl 5-(hydroxymethyl)-6-methyl-4-{9H-pyrido[3,4-b]indol-1-ylmethyl}-5,6-dihydro-4H-pyran-3-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C1=COC(C)C(CO)C1CC1=NC=CC2=C1NC1=C2C=CC=C1 |
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InChI Identifier | InChI=1S/C21H22N2O4/c1-12-16(10-24)15(17(11-27-12)21(25)26-2)9-19-20-14(7-8-22-19)13-5-3-4-6-18(13)23-20/h3-8,11-12,15-16,23-24H,9-10H2,1-2H3 |
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InChI Key | HNPBJGUAULGPHG-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Not Available | 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 harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | Harmala alkaloids |
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Sub Class | Not Available |
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Direct Parent | Harmala alkaloids |
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Alternative Parents | |
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Substituents | - Harman
- Beta-carboline
- Pyridoindole
- Indole
- Indole or derivatives
- Pyridine
- Benzenoid
- Heteroaromatic compound
- Pyrrole
- Methyl ester
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Vinylogous ester
- Carboxylic acid ester
- Azacycle
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Carbonyl group
- Primary alcohol
- Hydrocarbon derivative
- Alcohol
- 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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