| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 14:10:00 UTC |
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| Updated at | 2022-04-28 14:10:00 UTC |
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| NP-MRD ID | NP0068889 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Waltherine C |
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| Description | Waltherine C is found in Waltheria douradinha . |
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| Structure | CC(C)[C@H]1OC2=CC=C(C=C2)\C=C/NC(=O)[C@H](C)NC(=O)[C@H]1NC(=O)[C@H](CC1=CNC2=CC=CC=C12)N(C)C InChI=1S/C30H37N5O4/c1-18(2)27-26(30(38)33-19(3)28(36)31-15-14-20-10-12-22(39-27)13-11-20)34-29(37)25(35(4)5)16-21-17-32-24-9-7-6-8-23(21)24/h6-15,17-19,25-27,32H,16H2,1-5H3,(H,31,36)(H,33,38)(H,34,37)/b15-14-/t19-,25-,26-,27+/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C30H37N5O4 |
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| Average Mass | 531.6570 Da |
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| Monoisotopic Mass | 531.28455 Da |
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| IUPAC Name | (2S)-2-(dimethylamino)-3-(1H-indol-3-yl)-N-[(3R,4S,7S,10E)-7-methyl-5,8-dioxo-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]propanamide |
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| Traditional Name | (2S)-2-(dimethylamino)-3-(1H-indol-3-yl)-N-[(3R,4S,7S,10E)-3-isopropyl-7-methyl-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]propanamide |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)[C@H]1OC2=CC=C(C=C2)\C=C/NC(=O)[C@H](C)NC(=O)[C@H]1NC(=O)[C@H](CC1=CNC2=CC=CC=C12)N(C)C |
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| InChI Identifier | InChI=1S/C30H37N5O4/c1-18(2)27-26(30(38)33-19(3)28(36)31-15-14-20-10-12-22(39-27)13-11-20)34-29(37)25(35(4)5)16-21-17-32-24-9-7-6-8-23(21)24/h6-15,17-19,25-27,32H,16H2,1-5H3,(H,31,36)(H,33,38)(H,34,37)/b15-14-/t19-,25-,26-,27+/m0/s1 |
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| InChI Key | LARYXOSDFXFMIS-BPLQWUQHSA-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 | | Species Name | Source | Reference |
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| Waltheria douradinha | Plant | |
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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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