Record Information |
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Version | 1.0 |
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Created at | 2023-08-01 08:45:32 UTC |
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Updated at | 2024-05-09 01:52:17 UTC |
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NP-MRD ID | NP0331755 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3S,5S,8R,9S,10S,12S,13S,14R,17R,20R)-12β-O-4-hydroxyphenylacetyltenacigenin A |
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Description | Not Available |
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Structure | [H][C@]12[C@@H]3O[C@]4(C)O[C@@]1(CCC1C[C@@H](O)CC[C@]21C)[C@@]1(O)CC[C@@H]4[C@@]1(C)[C@H]3OC(=O)CC1=CC=C(O)C=C1 InChI=1S/C29H38O7/c1-25-11-9-19(31)15-17(25)8-12-28-23(25)22-24(34-21(32)14-16-4-6-18(30)7-5-16)26(2)20(10-13-29(26,28)33)27(3,35-22)36-28/h4-7,17,19-20,22-24,30-31,33H,8-15H2,1-3H3/t17?,19-,20+,22-,23+,24-,25-,26-,27+,28+,29+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C29H38O7 |
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Average Mass | 498.6160 Da |
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Monoisotopic Mass | 498.26175 Da |
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IUPAC Name | (1S,2S,3S,6S,11R,13R,14R,17R,18S,19R)-6,17-dihydroxy-3,13,18-trimethyl-12,20-dioxahexacyclo[11.6.1.0^{2,11}.0^{3,8}.0^{11,17}.0^{14,18}]icosan-19-yl 2-(4-hydroxyphenyl)acetate |
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Traditional Name | (1S,2S,3S,6S,11R,13R,14R,17R,18S,19R)-6,17-dihydroxy-3,13,18-trimethyl-12,20-dioxahexacyclo[11.6.1.0^{2,11}.0^{3,8}.0^{11,17}.0^{14,18}]icosan-19-yl 2-(4-hydroxyphenyl)acetate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@]12[C@@H]3O[C@]4(C)O[C@@]1(CCC1C[C@@H](O)CC[C@]21C)[C@@]1(O)CC[C@@H]4[C@@]1(C)[C@H]3OC(=O)CC1=CC=C(O)C=C1 |
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InChI Identifier | InChI=1S/C29H38O7/c1-25-11-9-19(31)15-17(25)8-12-28-23(25)22-24(34-21(32)14-16-4-6-18(30)7-5-16)26(2)20(10-13-29(26,28)33)27(3,35-22)36-28/h4-7,17,19-20,22-24,30-31,33H,8-15H2,1-3H3/t17?,19-,20+,22-,23+,24-,25-,26-,27+,28+,29+/m0/s1 |
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InChI Key | NPBNJJZUMKRMOC-TZCNOFLQSA-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_DEPT NMR | 13C NMR Spectrum (1D, 101 MHz, CD3OD, experimental) | xht8710@163.com | Not Available | Not Available | 2024-05-09 | View Spectrum | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | xht8710@163.com | Not Available | Not Available | 2023-08-01 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | xht8710@163.com | Not Available | Not Available | 2023-08-01 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | xht8710@163.com | Not Available | Not Available | 2023-08-01 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | xht8710@163.com | Not Available | Not Available | 2023-08-01 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | xht8710@163.com | Not Available | Not Available | 2023-08-01 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 101 MHz, CD3OD, experimental) | xht8710@163.com | Not Available | Not Available | 2023-08-01 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | xht8710@163.com | Not Available | Not Available | 2023-08-01 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 1H NMR Spectrum (1D, 400, CD3OD, simulated) | Not Available | Not Available | Not Available | 2024-05-09 | View Spectrum |
| 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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