| SpectraBase Compound ID | JDmCyrBNIT2 |
|---|---|
| InChI | InChI=1S/C57H68N9O13PS/c1-36(2)66(37(3)4)80(76-29-15-28-58)79-47-31-51(65-34-39(6)53(68)62-56(65)70)77-48(47)32-59-54(63-81(71,72)45-18-13-10-14-19-45)60-46-30-50(64-33-38(5)52(67)61-55(64)69)78-49(46)35-75-57(40-16-11-9-12-17-40,41-20-24-43(73-7)25-21-41)42-22-26-44(74-8)27-23-42/h9-14,16-27,33-34,36-37,46-51H,15,29-32,35H2,1-8H3,(H2,59,60,63)(H,61,67,69)(H,62,68,70)/t46-,47-,48+,49+,50+,51+,80?/m1/s1 |
| InChIKey | KRFUHGBAPZOWKF-YUKFNKJZSA-N |
| Mol Weight | 1150.3 g/mol |
| Molecular Formula | C57H68N9O13PS |
| Exact Mass | 1149.439491 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3yfHOebVvPe |
|---|---|
| Name | Isomer-#1 |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1149.439491445 u |
| Formula | C57H68N9O13PS |
| InChI | InChI=1S/C57H68N9O13PS/c1-36(2)66(37(3)4)80(76-29-15-28-58)79-47-31-51(65-34-39(6)53(68)62-56(65)70)77-48(47)32-59-54(63-81(71,72)45-18-13-10-14-19-45)60-46-30-50(64-33-38(5)52(67)61-55(64)69)78-49(46)35-75-57(40-16-11-9-12-17-40,41-20-24-43(73-7)25-21-41)42-22-26-44(74-8)27-23-42/h9-14,16-27,33-34,36-37,46-51H,15,29-32,35H2,1-8H3,(H2,59,60,63)(H,61,67,69)(H,62,68,70)/t46-,47-,48+,49+,50+,51+,80?/m1/s1 |
| InChIKey | KRFUHGBAPZOWKF-YUKFNKJZSA-N |
| Molecular Weight | 1150.255 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=CC=C1)[H])[H])[H] |