| Record Information |
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| Version | 2.0 |
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| Created at | 2024-06-10 02:50:07 UTC |
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| Updated at | 2024-09-03 04:22:15 UTC |
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| NP-MRD ID | NP0333399 |
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| Natural Product DOI | https://doi.org/10.57994/2788 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 2,8-dichlororugulovasines A |
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| Description | 2,8-Dichlororugulovasines A belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. 2,8-dichlororugulovasines A was first documented in 2015 (PMID: 26404231). Based on a literature review very few articles have been published on 2,8-dichlororugulovasines A. |
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| Structure | CN[C@H]1CC2=C(Cl)NC3=C(Cl)C=CC(=C23)[C@@]11OC(=O)C(C)=C1 InChI=1S/C16H14Cl2N2O2/c1-7-6-16(22-15(7)21)9-3-4-10(17)13-12(9)8(14(18)20-13)5-11(16)19-2/h3-4,6,11,19-20H,5H2,1-2H3/t11-,16+/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C16H14Cl2N2O2 |
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| Average Mass | 337.2000 Da |
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| Monoisotopic Mass | 336.04323 Da |
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| IUPAC Name | (2R,6'S)-3',11'-dichloro-4-methyl-6'-(methylamino)-5H-2'-azaspiro[furan-2,7'-tricyclo[6.3.1.0^{4,12}]dodecane]-1'(11'),3',8'(12'),9'-tetraen-5-one |
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| Traditional Name | (2R,6'S)-3',11'-dichloro-4-methyl-6'-(methylamino)-2'-azaspiro[furan-2,7'-tricyclo[6.3.1.0^{4,12}]dodecane]-1'(11'),3',8'(12'),9'-tetraen-5-one |
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| CAS Registry Number | Not Available |
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| SMILES | CN[C@H]1CC2=C(Cl)NC3=C(Cl)C=CC(=C23)[C@@]11OC(=O)C(C)=C1 |
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| InChI Identifier | InChI=1S/C16H14Cl2N2O2/c1-7-6-16(22-15(7)21)9-3-4-10(17)13-12(9)8(14(18)20-13)5-11(16)19-2/h3-4,6,11,19-20H,5H2,1-2H3/t11-,16+/m0/s1 |
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| InChI Key | IENLABAWRVNXDR-MEDUHNTESA-N |
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| Experimental Spectra |
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| | Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental) | livia.soman@unifesp.br | Unifesp - Universidade Federal de São Paulo | Lívia Soman | 2024-06-10 | View Spectrum |
| | Predicted Spectra |
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| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| | 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 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. |
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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 | Indoles |
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| Direct Parent | 3-alkylindoles |
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| Alternative Parents | |
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| Substituents | - 3-alkylindole
- Isoindole or derivatives
- Aralkylamine
- Benzenoid
- Substituted pyrrole
- 2-furanone
- Aryl halide
- Aryl chloride
- Heteroaromatic compound
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Pyrrole
- Dihydrofuran
- Lactone
- Carboxylic acid ester
- Amino acid or derivatives
- Oxacycle
- Azacycle
- Secondary amine
- Monocarboxylic acid or derivatives
- Secondary aliphatic amine
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organochloride
- Organohalogen 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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