Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 03:32:26 UTC |
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Updated at | 2022-09-11 03:32:27 UTC |
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NP-MRD ID | NP0309157 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2s,3s,6s,8r)-4-chloro-3-ethenyl-9-hydroxy-2-isothiocyanato-3,7,7-trimethyl-10-azatetracyclo[6.6.1.1²,⁶.0¹¹,¹⁵]hexadeca-1(14),4,9,11(15),12-pentaen-16-one |
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Description | (2S,3S,6S,8R)-4-chloro-3-ethenyl-9-hydroxy-2-isothiocyanato-3,7,7-trimethyl-10-azatetracyclo[6.6.1.1²,⁶.0¹¹,¹⁵]Hexadeca-1(15),4,9,11,13-pentaen-16-one belongs to the class of organic compounds known as indolines. Indolines are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole. (2s,3s,6s,8r)-4-chloro-3-ethenyl-9-hydroxy-2-isothiocyanato-3,7,7-trimethyl-10-azatetracyclo[6.6.1.1²,⁶.0¹¹,¹⁵]hexadeca-1(14),4,9,11(15),12-pentaen-16-one is found in Westiella intricata. Based on a literature review very few articles have been published on (2S,3S,6S,8R)-4-chloro-3-ethenyl-9-hydroxy-2-isothiocyanato-3,7,7-trimethyl-10-azatetracyclo[6.6.1.1²,⁶.0¹¹,¹⁵]Hexadeca-1(15),4,9,11,13-pentaen-16-one. |
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Structure | C[C@@]1(C=C)C(Cl)=C[C@@H]2C(=O)[C@]1(N=C=S)C1=CC=CC3=C1[C@H](C(O)=N3)C2(C)C InChI=1S/C21H19ClN2O2S/c1-5-20(4)14(22)9-12-17(25)21(20,23-10-27)11-7-6-8-13-15(11)16(18(26)24-13)19(12,2)3/h5-9,12,16H,1H2,2-4H3,(H,24,26)/t12-,16-,20-,21-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C21H19ClN2O2S |
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Average Mass | 398.9100 Da |
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Monoisotopic Mass | 398.08558 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | C[C@@]1(C=C)C(Cl)=C[C@@H]2C(=O)[C@]1(N=C=S)C1=CC=CC3=C1[C@H](C(O)=N3)C2(C)C |
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InChI Identifier | InChI=1S/C21H19ClN2O2S/c1-5-20(4)14(22)9-12-17(25)21(20,23-10-27)11-7-6-8-13-15(11)16(18(26)24-13)19(12,2)3/h5-9,12,16H,1H2,2-4H3,(H,24,26)/t12-,16-,20-,21-/m1/s1 |
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InChI Key | AVHUCHOOGRXBJM-LARVSFNGSA-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 indolines. Indolines are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole. |
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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 | Indolines |
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Direct Parent | Indolines |
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Alternative Parents | |
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Substituents | - Dihydroindole
- Cyclohexenone
- Benzenoid
- Carboxamide group
- Isothiocyanate
- Ketone
- Lactam
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Azacycle
- Vinyl chloride
- Vinyl halide
- Chloroalkene
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Haloalkene
- Organooxygen compound
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Organosulfur compound
- Carbonyl group
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- 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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