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Isomer-#1
SpectraBase Compound ID 9Tnc0YOvNpE
InChI InChI=1S/C52H66N9O13PS/c1-32(2)61(33(3)4)75(71-25-13-24-53)74-42-27-46(60-30-35(6)48(63)57-51(60)65)72-43(42)28-54-49(58-76(9,66)67)55-41-26-45(59-29-34(5)47(62)56-50(59)64)73-44(41)31-70-52(36-14-11-10-12-15-36,37-16-20-39(68-7)21-17-37)38-18-22-40(69-8)23-19-38/h10-12,14-23,29-30,32-33,41-46H,13,25-28,31H2,1-9H3,(H2,54,55,58)(H,56,62,64)(H,57,63,65)/t41-,42-,43+,44+,45+,46+,75?/m1/s1
InChIKey YEKIWQDJPPHJQC-LSCOUJAMSA-N
Mol Weight 1088.2 g/mol
Molecular Formula C52H66N9O13PS
Exact Mass 1087.423841 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3khOw00UIK3
Name Isomer-#1
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 1087.423841380 u
Formula C52H66N9O13PS
InChI InChI=1S/C52H66N9O13PS/c1-32(2)61(33(3)4)75(71-25-13-24-53)74-42-27-46(60-30-35(6)48(63)57-51(60)65)72-43(42)28-54-49(58-76(9,66)67)55-41-26-45(59-29-34(5)47(62)56-50(59)64)73-44(41)31-70-52(36-14-11-10-12-15-36,37-16-20-39(68-7)21-17-37)38-18-22-40(69-8)23-19-38/h10-12,14-23,29-30,32-33,41-46H,13,25-28,31H2,1-9H3,(H2,54,55,58)(H,56,62,64)(H,57,63,65)/t41-,42-,43+,44+,45+,46+,75?/m1/s1
InChIKey YEKIWQDJPPHJQC-LSCOUJAMSA-N
Molecular Weight 1088.184 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)C)[H])[H])[H]