Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 14:37:30 UTC |
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Updated at | 2022-04-28 14:37:30 UTC |
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NP-MRD ID | NP0069272 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Tiliacosine |
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Description | Tiliacosine is found in Tiliacora racemosa. It was first documented in 2022 (PMID: 35584962). Based on a literature review a significant number of articles have been published on (8S,21S)-16,26,27-trimethoxy-7,22-dimethyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.1⁴,³⁰.1¹⁰,¹⁴.1¹⁵,¹⁹.0³,⁸.0²⁵,³³.0²⁸,³²]Hexatriaconta-1(30),2,4(34),10(36),11,13,15,17,19(35),25(33),26,28(32)-dodecaene-12,13-diol (PMID: 35584961) (PMID: 35584960) (PMID: 35584959) (PMID: 35584958). |
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Structure | COC1=C2C=C(C[C@@H]3N(C)CCC4=C(OC)C(OC)=C5OC6=C(OC5=C34)C=C3[C@H](CC4=CC2=C(O)C(O)=C4)N(C)CCC3=C6)C=C1 InChI=1S/C37H38N2O7/c1-38-10-8-21-17-30-31-18-23(21)26(38)15-20-13-25(33(41)28(40)16-20)24-12-19(6-7-29(24)42-3)14-27-32-22(9-11-39(27)2)34(43-4)36(44-5)37(46-30)35(32)45-31/h6-7,12-13,16-18,26-27,40-41H,8-11,14-15H2,1-5H3/t26-,27-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C37H38N2O7 |
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Average Mass | 622.7180 Da |
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Monoisotopic Mass | 622.26790 Da |
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IUPAC Name | (8S,21S)-16,26,27-trimethoxy-7,22-dimethyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.1^{4,30}.1^{10,14}.1^{15,19}.0^{3,8}.0^{25,33}.0^{28,32}]hexatriaconta-1(30),2,4(34),10(36),11,13,15,17,19(35),25,27,32-dodecaene-12,13-diol |
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Traditional Name | (8S,21S)-16,26,27-trimethoxy-7,22-dimethyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.1^{4,30}.1^{10,14}.1^{15,19}.0^{3,8}.0^{25,33}.0^{28,32}]hexatriaconta-1(30),2,4(34),10(36),11,13,15,17,19(35),25,27,32-dodecaene-12,13-diol |
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CAS Registry Number | Not Available |
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SMILES | COC1=C2C=C(C[C@@H]3N(C)CCC4=C(OC)C(OC)=C5OC6=C(OC5=C34)C=C3[C@H](CC4=CC2=C(O)C(O)=C4)N(C)CCC3=C6)C=C1 |
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InChI Identifier | InChI=1S/C37H38N2O7/c1-38-10-8-21-17-30-31-18-23(21)26(38)15-20-13-25(33(41)28(40)16-20)24-12-19(6-7-29(24)42-3)14-27-32-22(9-11-39(27)2)34(43-4)36(44-5)37(46-30)35(32)45-31/h6-7,12-13,16-18,26-27,40-41H,8-11,14-15H2,1-5H3/t26-,27-/m0/s1 |
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InChI Key | IHQOZBMVZWKCOR-SVBPBHIXSA-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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