| SpectraBase Compound ID | I82xSs4c5VY |
|---|---|
| InChI | InChI=1S/C57H67ClN9O13PS/c1-35(2)67(36(3)4)81(77-28-12-27-59)80-47-30-51(66-33-38(6)53(69)63-56(66)71)78-48(47)31-60-54(64-82(72,73)45-25-19-42(58)20-26-45)61-46-29-50(65-32-37(5)52(68)62-55(65)70)79-49(46)34-76-57(39-13-10-9-11-14-39,40-15-21-43(74-7)22-16-40)41-17-23-44(75-8)24-18-41/h9-11,13-26,32-33,35-36,46-51H,12,28-31,34H2,1-8H3,(H2,60,61,64)(H,62,68,70)(H,63,69,71)/t46-,47-,48+,49+,50+,51+,81?/m1/s1 |
| InChIKey | ZHHQSPRRSOOGLG-FTOMIAAGSA-N |
| Mol Weight | 1184.7 g/mol |
| Molecular Formula | C57H67ClN9O13PS |
| Exact Mass | 1183.400519 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Dpve4vuvaV2 |
|---|---|
| Name | Isomer-#1 |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1183.400519112 u |
| Formula | C57H67ClN9O13PS |
| InChI | InChI=1S/C57H67ClN9O13PS/c1-35(2)67(36(3)4)81(77-28-12-27-59)80-47-30-51(66-33-38(6)53(69)63-56(66)71)78-48(47)31-60-54(64-82(72,73)45-25-19-42(58)20-26-45)61-46-29-50(65-32-37(5)52(68)62-55(65)70)79-49(46)34-76-57(39-13-10-9-11-14-39,40-15-21-43(74-7)22-16-40)41-17-23-44(75-8)24-18-41/h9-11,13-26,32-33,35-36,46-51H,12,28-31,34H2,1-8H3,(H2,60,61,64)(H,62,68,70)(H,63,69,71)/t46-,47-,48+,49+,50+,51+,81?/m1/s1 |
| InChIKey | ZHHQSPRRSOOGLG-FTOMIAAGSA-N |
| Molecular Weight | 1184.700 g/mol |
| SMILES | [C@]1(N2C(=O)NC(=O)C(C)=C2)(C[C@@](OP(OCCC#N)N(C(C)C)C(C)C)([C@@](O1)(CN\C(N[C@@]1(C[C@@](N2C(=O)NC(=O)C(C)=C2)(O[C@]1(COC(C1=CC=CC=C1)(C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1)[H])[H])[H])=N\S(=O)(=O)C1=CC=C(Cl)C=C1)[H])[H])[H] |