| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-05 19:21:37 UTC |
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| Updated at | 2022-09-05 19:21:37 UTC |
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| NP-MRD ID | NP0218633 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1r)-5,7'-dihydroxy-10'-methoxy-2,3-dihydrospiro[indene-1,3'-phenanthro[2,1-b]furan]-2'-one |
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| Description | (1R)-5,5'-dihydroxy-17'-methoxy-2,3-dihydro-14'-oxaspiro[indene-1,12'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane]-1'(17'),2',4',6',8',10',15'-heptaen-13'-one belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached. (1r)-5,7'-dihydroxy-10'-methoxy-2,3-dihydrospiro[indene-1,3'-phenanthro[2,1-b]furan]-2'-one is found in Bletilla striata. Based on a literature review very few articles have been published on (1R)-5,5'-dihydroxy-17'-methoxy-2,3-dihydro-14'-oxaspiro[indene-1,12'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane]-1'(17'),2',4',6',8',10',15'-heptaen-13'-one. |
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| Structure | COC1=C2C(C=CC3=CC(O)=CC=C23)=C2C(OC(=O)[C@@]22CCC3=CC(O)=CC=C23)=C1 InChI=1S/C25H18O5/c1-29-20-12-21-23(18-5-2-13-10-15(26)3-6-17(13)22(18)20)25(24(28)30-21)9-8-14-11-16(27)4-7-19(14)25/h2-7,10-12,26-27H,8-9H2,1H3/t25-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C25H18O5 |
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| Average Mass | 398.4140 Da |
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| Monoisotopic Mass | 398.11542 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 | COC1=C2C(C=CC3=CC(O)=CC=C23)=C2C(OC(=O)[C@@]22CCC3=CC(O)=CC=C23)=C1 |
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| InChI Identifier | InChI=1S/C25H18O5/c1-29-20-12-21-23(18-5-2-13-10-15(26)3-6-17(13)22(18)20)25(24(28)30-21)9-8-14-11-16(27)4-7-19(14)25/h2-7,10-12,26-27H,8-9H2,1H3/t25-/m1/s1 |
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| InChI Key | BQMXXGSXHXSQHS-RUZDIDTESA-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 phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Phenanthrenes and derivatives |
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| Sub Class | Phenanthrols |
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| Direct Parent | Phenanthrols |
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| Alternative Parents | |
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| Substituents | - Phenanthrol
- Naphthofuran
- 2-naphthol
- Naphthalene
- Coumaran
- Benzofuran
- Indane
- Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Carboxylic acid ester
- Lactone
- Carboxylic acid derivative
- Oxacycle
- Ether
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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