| SpectraBase Compound ID | HFQbvR6UYv9 |
|---|---|
| InChI | InChI=1S/C43H49N4O13PS/c1-26-22-46(41(51)44(3)39(26)49)37-20-33(48)35(58-37)25-57-61(53,62)60-34-21-38(47-23-27(2)40(50)45(4)42(47)52)59-36(34)24-56-43(28-10-8-7-9-11-28,29-12-16-31(54-5)17-13-29)30-14-18-32(55-6)19-15-30/h7-19,22-23,33-38,48H,20-21,24-25H2,1-6H3,(H,53,62)/p-1/t33-,34+,35+,36-,37+,38-,61?/m0/s1 |
| InChIKey | XIKWIOITVJEDHI-HROGNSSESA-M |
| Mol Weight | 891.9 g/mol |
| Molecular Formula | C43H48N4O13PS |
| Exact Mass | 891.267621 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Iuo0G6C87aN |
|---|---|
| Name | Fast-isomer |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 891.267620781 u |
| Formula | C43H48N4O13PS |
| InChI | InChI=1S/C43H49N4O13PS/c1-26-22-46(41(51)44(3)39(26)49)37-20-33(48)35(58-37)25-57-61(53,62)60-34-21-38(47-23-27(2)40(50)45(4)42(47)52)59-36(34)24-56-43(28-10-8-7-9-11-28,29-12-16-31(54-5)17-13-29)30-14-18-32(55-6)19-15-30/h7-19,22-23,33-38,48H,20-21,24-25H2,1-6H3,(H,53,62)/p-1/t33-,34+,35+,36-,37+,38-,61?/m0/s1 |
| InChIKey | XIKWIOITVJEDHI-HROGNSSESA-M |
| Molecular Weight | 891.906 g/mol |
| SMILES | C(OP(=O)([S-])O[C@@]1(C[C@@](N2C(=O)N(C)C(=O)C(C)=C2)(O[C@]1(COC(C1=CC=CC=C1)(C1=CC=C(C=C1)OC)C1=CC=C(C=C1)OC)[H])[H])[H])[C@@]1([C@@](O)(C[C@@](O1)(N1C(=O)N(C)C(=O)C(C)=C1)[H])[H])[H] |