| SpectraBase Compound ID | AYQuYYgzQjl |
|---|---|
| InChI | InChI=1S/C46H53N5O15P2S/c1-29-25-50(44(54)48-42(29)52)40-23-36(38(63-40)27-60-46(31-11-8-7-9-12-31,32-13-17-34(58-3)18-14-32)33-15-19-35(59-4)20-16-33)65-67(5,56)62-28-39-37(66-68(57,69-6)61-22-10-21-47)24-41(64-39)51-26-30(2)43(53)49-45(51)55/h7-9,11-20,25-26,36-41H,10,22-24,27-28H2,1-6H3,(H,48,52,54)(H,49,53,55)/t36-,37-,38+,39+,40+,41+,67?,68?/m0/s1 |
| InChIKey | QBWITNMALKJRKH-LNSUVMGESA-N |
| Mol Weight | 1010.0 g/mol |
| Molecular Formula | C46H53N5O15P2S |
| Exact Mass | 1009.273411 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2my9yRVEnA8 |
|---|---|
| Name | (S)-Dithimidilate, diastereomer mixture |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1009.273411182 u |
| Formula | C46H53N5O15P2S |
| InChI | InChI=1S/C46H53N5O15P2S/c1-29-25-50(44(54)48-42(29)52)40-23-36(38(63-40)27-60-46(31-11-8-7-9-12-31,32-13-17-34(58-3)18-14-32)33-15-19-35(59-4)20-16-33)65-67(5,56)62-28-39-37(66-68(57,69-6)61-22-10-21-47)24-41(64-39)51-26-30(2)43(53)49-45(51)55/h7-9,11-20,25-26,36-41H,10,22-24,27-28H2,1-6H3,(H,48,52,54)(H,49,53,55)/t36-,37-,38+,39+,40+,41+,67?,68?/m0/s1 |
| InChIKey | QBWITNMALKJRKH-LNSUVMGESA-N |
| Molecular Weight | 1009.958 g/mol |
| SMILES | N1C(C(=CN([C@]2(C[C@@]([C@@](COP(O[C@@]3([C@](O[C@@](N4C(NC(C(=C4)C)=O)=O)(C3)[H])(COC(c3ccc(cc3)OC)(c3ccccc3)c3ccc(cc3)OC)[H])[H])(=O)C)(O2)[H])(OP(=O)(SC)OCCC#N)[H])[H])C1=O)C)=O |