| Record Information |
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| Version | 2.0 |
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| Created at | 2020-12-09 00:57:28 UTC |
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| Updated at | 2021-07-15 16:47:27 UTC |
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| NP-MRD ID | NP0003812 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 6bS, 7R, 8S)-7-methoxy-4, 8, 9-trihydroxy-1, 6b, 7, 8-tetrahydro-2H-benzo[j]fluoranthen-3-one |
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| Provided By | NPAtlas |
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| Description | 6bS, 7R, 8S)-7-methoxy-4, 8, 9-trihydroxy-1, 6b, 7, 8-tetrahydro-2H-benzo[j]fluoranthen-3-one is found in Cladosporium cf. cladosporioides and Cladosporium cladosporioides. Based on a literature review very few articles have been published on (9S,10R,11S)-7,15-dihydroxy-9,10-dimethoxypentacyclo[10.7.1.0²,¹¹.0³,⁸.0¹⁶,²⁰]Icosa-1,3(8),4,6,12,14,16(20)-heptaen-17-one. |
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| Structure | [H]OC1=C2C3=C(C([H])=C1[H])[C@@]1([H])C(=C3C([H])([H])C([H])([H])C2=O)C2=C([H])C([H])=C([H])C(O[H])=C2[C@]([H])(OC([H])([H])[H])[C@]1([H])OC([H])([H])[H] InChI=1S/C22H20O5/c1-26-21-18-10(4-3-5-13(18)23)16-11-6-8-14(24)20-15(25)9-7-12(17(11)20)19(16)22(21)27-2/h3-5,7,9,19,21-23,25H,6,8H2,1-2H3/t19-,21-,22+/m0/s1 |
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| Synonyms | | Value | Source |
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| (6BS)-1,6Bbeta,7,8-tetrahydro-4,9-dihydroxy-7b,8b-dimethoxybenzo[J]fluoranthene-3(2H)-one | Generator | | (6BS)-1,6Bbeta,7,8-tetrahydro-4,9-dihydroxy-7β,8β-dimethoxybenzo[J]fluoranthene-3(2H)-one | Generator |
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| Chemical Formula | C22H20O5 |
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| Average Mass | 364.3970 Da |
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| Monoisotopic Mass | 364.13107 Da |
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| IUPAC Name | (9S,10R,11S)-7,15-dihydroxy-9,10-dimethoxypentacyclo[10.7.1.0^{2,11}.0^{3,8}.0^{16,20}]icosa-1,3(8),4,6,12(20),13,15-heptaen-17-one |
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| Traditional Name | (9S,10R,11S)-7,15-dihydroxy-9,10-dimethoxypentacyclo[10.7.1.0^{2,11}.0^{3,8}.0^{16,20}]icosa-1,3(8),4,6,12(20),13,15-heptaen-17-one |
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| CAS Registry Number | Not Available |
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| SMILES | CO[C@@H]1[C@H]2C3=C4C(CCC(=O)C4=C(O)C=C3)=C2C2=C([C@@H]1OC)C(O)=CC=C2 |
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| InChI Identifier | InChI=1S/C22H20O5/c1-26-21-18-10(4-3-5-13(18)23)16-11-6-8-14(24)20-15(25)9-7-12(17(11)20)19(16)22(21)27-2/h3-5,7,9,19,21-23,25H,6,8H2,1-2H3/t19-,21-,22+/m0/s1 |
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| InChI Key | DROORLDPDTXWFN-ILWGZMRPSA-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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| 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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