![#12;N-[(1R,2R)-1-[[bis-(4-Methoxyphenyl)-phenylmethoxy]-methyl]-2-[2-cyanoethoxydiisopropylamino)-phosphanyl]-oxypropyl]-4-(dithiolan-3-yl)-butanamide](/api/spectrum/BifL7U25jz1/structure.png?h=300&w=458 "#12;N-[(1R,2R)-1-[[bis-(4-Methoxyphenyl)-phenylmethoxy]-methyl]-2-[2-cyanoethoxydiisopropylamino)-phosphanyl]-oxypropyl]-4-(dithiolan-3-yl)-butanamide")
| SpectraBase Compound ID | 7HBuYxHTHHE |
|---|---|
| InChI | InChI=1S/C42H58N3O6PS2/c1-31(2)45(32(3)4)52(50-28-13-27-43)51-33(5)40(44-41(46)17-12-11-16-39-26-29-53-54-39)30-49-42(34-14-9-8-10-15-34,35-18-22-37(47-6)23-19-35)36-20-24-38(48-7)25-21-36/h8-10,14-15,18-25,31-33,39-40H,11-13,16-17,26,28-30H2,1-7H3,(H,44,46)/t33-,39?,40-,52?/m1/s1 |
| InChIKey | HGUICGJOPVKELG-NAWMBHOSSA-N |
| Mol Weight | 796.0 g/mol |
| Molecular Formula | C42H58N3O6PS2 |
| Exact Mass | 795.350466 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | BifL7U25jz1 |
|---|---|
| Name | #12;N-[(1R,2R)-1-[[bis-(4-Methoxyphenyl)-phenylmethoxy]-methyl]-2-[2-cyanoethoxydiisopropylamino)-phosphanyl]-oxypropyl]-4-(dithiolan-3-yl)-butanamide |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 795.350465940 u |
| Formula | C42H58N3O6PS2 |
| InChI | InChI=1S/C42H58N3O6PS2/c1-31(2)45(32(3)4)52(50-28-13-27-43)51-33(5)40(44-41(46)17-12-11-16-39-26-29-53-54-39)30-49-42(34-14-9-8-10-15-34,35-18-22-37(47-6)23-19-35)36-20-24-38(48-7)25-21-36/h8-10,14-15,18-25,31-33,39-40H,11-13,16-17,26,28-30H2,1-7H3,(H,44,46)/t33-,39?,40-,52?/m1/s1 |
| InChIKey | HGUICGJOPVKELG-NAWMBHOSSA-N |
| Molecular Weight | 796.035 g/mol |
| SMILES | C(OP(O[C@@]([C@](NC(=O)CCCCC1CCSS1)(COC(C1=CC=C(C=C1)OC)(C1=CC=C(C=C1)OC)C1=CC=CC=C1)[H])(C)[H])N(C(C)C)C(C)C)CC#N |