| SpectraBase Compound ID | KKTLsCeBHo2 |
|---|---|
| InChI | InChI=1S/C46H48BrN5O14/c1-9-24(2)52(25(3)53)23-43(59)50-37(16-32-18-41(64-28(6)56)44(66-30(8)58)42(19-32)65-29(7)57)46(61)51-38(20-33-22-49-36-21-34(47)11-12-35(33)36)45(60)48-15-14-31-10-13-39(62-26(4)54)40(17-31)63-27(5)55/h10-19,21-22,24,38,49H,9,20,23H2,1-8H3,(H,48,60)(H,50,59)(H,51,61)/b15-14+,37-16- |
| InChIKey | NPIZCKXIGWJSPB-UETLWUOKSA-N |
| Mol Weight | 974.8 g/mol |
| Molecular Formula | C46H48BrN5O14 |
| Exact Mass | 973.238114 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | F6Vt1Wd7bIh |
|---|---|
| Name | Hexaacetylcelenamide A |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 973.238114232 u |
| Formula | C46H48BrN5O14 |
| InChI | InChI=1S/C46H48BrN5O14/c1-9-24(2)52(25(3)53)23-43(59)50-37(16-32-18-41(64-28(6)56)44(66-30(8)58)42(19-32)65-29(7)57)46(61)51-38(20-33-22-49-36-21-34(47)11-12-35(33)36)45(60)48-15-14-31-10-13-39(62-26(4)54)40(17-31)63-27(5)55/h10-19,21-22,24,38,49H,9,20,23H2,1-8H3,(H,48,60)(H,50,59)(H,51,61)/b15-14+,37-16- |
| InChIKey | NPIZCKXIGWJSPB-UETLWUOKSA-N |
| Molecular Weight | 974.815 g/mol |
| SMILES | C=1(C(OC(=O)C)=CC(\C=C\(C(NC(C(N\C=C\C2=CC(OC(=O)C)=C(C=C2)OC(=O)C)=O)CC=2C3=C(C=C(C=C3)Br)NC2)=O)NC(CN(C(=O)C)C(CC)C)=O)=CC1OC(=O)C)OC(=O)C |