| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 11:03:24 UTC |
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| Updated at | 2022-04-28 11:03:24 UTC |
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| NP-MRD ID | NP0066822 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (+)-Lapidilectine B |
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| Description | Lapidilectine B belongs to the class of organic compounds known as indolecarboxylic acids. Indolecarboxylic acids are compounds containing a carboxylic acid group linked to an indole. (+)-Lapidilectine B is found in Kopsia grandifolia and Kopsia lapidilecta. (+)-Lapidilectine B was first documented in 2012 (PMID: 22214219). Based on a literature review a small amount of articles have been published on Lapidilectine B (PMID: 28838428) (PMID: 26834054) (PMID: 35011332) (PMID: 29572984). |
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| Structure | COC(=O)N1C2=CC=CC=C2[C@]23CCN4CC=C[C@]44CC[C@]12[C@@H](C4)C(=O)O3 InChI=1S/C21H22N2O4/c1-26-18(25)23-16-6-3-2-5-14(16)21-10-12-22-11-4-7-19(22)8-9-20(21,23)15(13-19)17(24)27-21/h2-7,15H,8-13H2,1H3/t15-,19+,20+,21+/m0/s1 |
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| Synonyms | Not Available |
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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 (1R,9R,10R,12R)-20-oxo-19-oxa-8,16-diazahexacyclo[8.8.2.2^{9,12}.0^{1,9}.0^{2,7}.0^{12,16}]docosa-2,4,6,13-tetraene-8-carboxylate |
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| Traditional Name | methyl (1R,9R,10R,12R)-20-oxo-19-oxa-8,16-diazahexacyclo[8.8.2.2^{9,12}.0^{1,9}.0^{2,7}.0^{12,16}]docosa-2,4,6,13-tetraene-8-carboxylate |
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| CAS Registry Number | Not Available |
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| SMILES | COC(=O)N1C2=CC=CC=C2[C@]23CCN4CC=C[C@]44CC[C@]12[C@@H](C4)C(=O)O3 |
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| InChI Identifier | InChI=1S/C21H22N2O4/c1-26-18(25)23-16-6-3-2-5-14(16)21-10-12-22-11-4-7-19(22)8-9-20(21,23)15(13-19)17(24)27-21/h2-7,15H,8-13H2,1H3/t15-,19+,20+,21+/m0/s1 |
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| InChI Key | GLOIILVAVSJIEX-LWILDLIXSA-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 indolecarboxylic acids. Indolecarboxylic acids are compounds containing a carboxylic acid group linked to an indole. |
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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 | Indolecarboxylic acids and derivatives |
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| Direct Parent | Indolecarboxylic acids |
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| Alternative Parents | |
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| Substituents | - Indolecarboxylic acid
- Aralkylamine
- Gamma butyrolactone
- Benzenoid
- Pyrroline
- Tetrahydrofuran
- Carbamic acid ester
- Carboxylic acid ester
- Lactone
- Carbonic acid derivative
- Tertiary amine
- Tertiary aliphatic amine
- Amino acid or derivatives
- Monocarboxylic acid or derivatives
- Oxacycle
- Carboxylic acid derivative
- Azacycle
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organic nitrogen compound
- Amine
- Carbonyl group
- Organopnictogen compound
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | |
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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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