| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-07 17:49:31 UTC |
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| Updated at | 2022-09-07 17:49:31 UTC |
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| NP-MRD ID | NP0253836 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1r,10s,11s,12s)-3-hydroxy-4-isopropyl-10-methoxy-7,13,13-trimethyl-18-oxatetracyclo[9.5.2.0¹,¹².0²,⁹]octadeca-2(9),3,7-triene-5,6,17-trione |
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| Description | (1r,10s,11s,12s)-3-hydroxy-4-isopropyl-10-methoxy-7,13,13-trimethyl-18-oxatetracyclo[9.5.2.0¹,¹².0²,⁹]octadeca-2(9),3,7-triene-5,6,17-trione is found in Salvia apiana. |
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| Structure | CO[C@@H]1[C@H]2OC(=O)[C@@]3(CCCC(C)(C)[C@H]23)C2=C1/C=C(C)\C(=O)C(=O)/C(C(C)C)=C\2/O InChI=1S/C24H30O6/c1-11(2)14-17(26)15-13(10-12(3)16(25)18(14)27)19(29-6)20-21-23(4,5)8-7-9-24(15,21)22(28)30-20/h10-11,19-21,26H,7-9H2,1-6H3/b12-10-,17-14+/t19-,20+,21-,24-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C24H30O6 |
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| Average Mass | 414.4980 Da |
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| Monoisotopic Mass | 414.20424 Da |
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| IUPAC Name | (1R,10S,11S,12S)-3-hydroxy-10-methoxy-7,13,13-trimethyl-4-(propan-2-yl)-18-oxatetracyclo[9.5.2.0^{1,12}.0^{2,9}]octadeca-2(9),3,7-triene-5,6,17-trione |
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| Traditional Name | (1R,10S,11S,12S)-3-hydroxy-4-isopropyl-10-methoxy-7,13,13-trimethyl-18-oxatetracyclo[9.5.2.0^{1,12}.0^{2,9}]octadeca-2(9),3,7-triene-5,6,17-trione |
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| CAS Registry Number | Not Available |
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| SMILES | CO[C@@H]1[C@H]2OC(=O)[C@@]3(CCCC(C)(C)[C@H]23)C2=C1/C=C(C)\C(=O)C(=O)/C(C(C)C)=C\2/O |
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| InChI Identifier | InChI=1S/C24H30O6/c1-11(2)14-17(26)15-13(10-12(3)16(25)18(14)27)19(29-6)20-21-23(4,5)8-7-9-24(15,21)22(28)30-20/h10-11,19-21,26H,7-9H2,1-6H3/b12-10-,17-14+/t19-,20+,21-,24-/m0/s1 |
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| InChI Key | NOWLWGTULOTUNP-QNIBWUNVSA-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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| 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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