| Record Information |
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| Version | 2.0 |
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| Created at | 2021-06-19 17:26:44 UTC |
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| Updated at | 2021-06-29 23:50:08 UTC |
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| NP-MRD ID | NP0025281 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 7-(2'-hydroxy-3'-chloroprenyloxy)-4,8-dimethoxyfuroquinoline |
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| Provided By | JEOL Database |
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| Description | 7-(2'-hydroxy-3'-chloroprenyloxy)-4,8-dimethoxyfuroquinoline is found in Ertela (Monnieria) trifolia (L.) and Ertela trifolia L. Kuntze. 7-(2'-hydroxy-3'-chloroprenyloxy)-4,8-dimethoxyfuroquinoline was first documented in 2008 (Cao, S., et al.). |
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| Structure | [H]O[C@@]([H])(C([H])([H])OC1=C(OC([H])([H])[H])C2=NC3=C(C([H])=C([H])O3)C(OC([H])([H])[H])=C2C([H])=C1[H])C(Cl)(C([H])([H])[H])C([H])([H])[H] InChI=1S/C18H20ClNO5/c1-18(2,19)13(21)9-25-12-6-5-10-14(16(12)23-4)20-17-11(7-8-24-17)15(10)22-3/h5-8,13,21H,9H2,1-4H3/t13-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C18H20ClNO5 |
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| Average Mass | 365.8100 Da |
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| Monoisotopic Mass | 365.10300 Da |
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| IUPAC Name | (2S)-3-chloro-1-({4,8-dimethoxyfuro[2,3-b]quinolin-7-yl}oxy)-3-methylbutan-2-ol |
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| Traditional Name | (2S)-3-chloro-1-({4,8-dimethoxyfuro[2,3-b]quinolin-7-yl}oxy)-3-methylbutan-2-ol |
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| CAS Registry Number | Not Available |
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| SMILES | [H]O[C@@]([H])(C([H])([H])OC1=C(OC([H])([H])[H])C2=NC3=C(C([H])=C([H])O3)C(OC([H])([H])[H])=C2C([H])=C1[H])C(Cl)(C([H])([H])[H])C([H])([H])[H] |
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| InChI Identifier | InChI=1S/C18H20ClNO5/c1-18(2,19)13(21)9-25-12-6-5-10-14(16(12)23-4)20-17-11(7-8-24-17)15(10)22-3/h5-8,13,21H,9H2,1-4H3/t13-/m0/s1 |
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| InChI Key | GYELSEKKRALRGC-ZDUSSCGKSA-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 | 13C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | 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 | | Species Name | Source | Reference |
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| Ertela (Monnieria) trifolia (L.) | JEOL database | - Cao, S., et al, Phytochem. 69, 553 (2008)
| | Ertela trifolia L. Kuntze | Plant | |
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| Chemical Taxonomy |
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| Classification | Not classified |
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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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