| SpectraBase Compound ID | LSPq9a35k4E |
|---|---|
| InChI | InChI=1S/C46H58ClN5O8/c1-5-21-51(22-6-2)46(57)40(48-44(55)34-11-8-7-9-12-34)18-20-42(53)59-29-10-23-49-24-26-50(27-25-49)28-30-60-43(54)32-38-33(3)52(41-19-17-37(58-4)31-39(38)41)45(56)35-13-15-36(47)16-14-35/h7-9,11-17,19,31,40H,5-6,10,18,20-30,32H2,1-4H3,(H,48,55) |
| InChIKey | PTXGHCGBYMQQIG-UHFFFAOYSA-N |
| Mol Weight | 844.4 g/mol |
| Molecular Formula | C46H58ClN5O8 |
| Exact Mass | 843.397392 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | LPZuEgWWQYa |
|---|---|
| Name | Proglumetacin |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 843.397391540 u |
| Formula | C46H58ClN5O8 |
| InChI | InChI=1S/C46H58ClN5O8/c1-5-21-51(22-6-2)46(57)40(48-44(55)34-11-8-7-9-12-34)18-20-42(53)59-29-10-23-49-24-26-50(27-25-49)28-30-60-43(54)32-38-33(3)52(41-19-17-37(58-4)31-39(38)41)45(56)35-13-15-36(47)16-14-35/h7-9,11-17,19,31,40H,5-6,10,18,20-30,32H2,1-4H3,(H,48,55) |
| InChIKey | PTXGHCGBYMQQIG-UHFFFAOYSA-N |
| Molecular Weight | 844.450 g/mol |
| SMILES | N(C(CCC(OCCCN1CCN(CCOC(CC2=C(N(C(c3ccc(Cl)cc3)=O)c3c2cc(cc3)OC)C)=O)CC1)=O)C(=O)N(CCC)CCC)C(=O)c1ccccc1 |