| SpectraBase Compound ID | 8jNBMUofPss |
|---|---|
| InChI | InChI=1S/C72H114O6/c1-43-10-25-64(73)76-49-28-34-68(5)47(40-49)14-17-53-59-23-20-56(71(59,8)38-32-62(53)68)45(3)12-27-66(75)78-51-30-36-69(6)48(42-51)15-18-54-60-24-21-57(72(60,9)39-33-63(54)69)44(2)11-26-65(74)77-50-29-35-67(4)46(41-50)13-16-52-58-22-19-55(43)70(58,7)37-31-61(52)67/h43-63H,10-42H2,1-9H3/t43?,44?,45?,46-,47-,48+,49-,50-,51+,52?,53?,54?,55?,56?,57?,58?,59?,60?,61?,62?,63?,67+,68+,69-,70-,71-,72+/m1/s1 |
| InChIKey | WDCQXRGPQVMVHW-ZYSSJAPLSA-N |
| Mol Weight | 1075.7 g/mol |
| Molecular Formula | C72H114O6 |
| Exact Mass | 1074.861541 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1HxVLGtfPxl |
|---|---|
| Name | TRIS-CYClOLITHOCHOLATE |
| Compound Number | 1B |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C72H114O6 |
| InChI | InChI=1S/C72H114O6/c1-43-10-25-64(73)76-49-28-34-68(5)47(40-49)14-17-53-59-23-20-56(71(59,8)38-32-62(53)68)45(3)12-27-66(75)78-51-30-36-69(6)48(42-51)15-18-54-60-24-21-57(72(60,9)39-33-63(54)69)44(2)11-26-65(74)77-50-29-35-67(4)46(41-50)13-16-52-58-22-19-55(43)70(58,7)37-31-61(52)67/h43-63H,10-42H2,1-9H3/t43?,44?,45?,46-,47-,48+,49-,50-,51+,52?,53?,54?,55?,56?,57?,58?,59?,60?,61?,62?,63?,67+,68+,69-,70-,71-,72+/m1/s1 |
| InChIKey | WDCQXRGPQVMVHW-ZYSSJAPLSA-N |
| Literature Reference Author | K.LAPPALAINEN,E.KOLEHMAINEN,J.KOTONEVA |
| Literature Reference Citation | MAGN.RES.CHEM.,34,316(1996) |
| Literature Reference DOI | 10.1002/(sici)1097-458x(199604)34:4<316::aid-omr857>3.0.co;2-z |
| Molecular Weight | 1075.694 g/mol |
| Solvent | CDCl3 |
| Source File Reference | UWRK3761 |