| SpectraBase Compound ID | DaSeux8Keme |
|---|---|
| InChI | InChI=1S/C84H98O8/c1-49(67-31-33-69-65-29-23-57-47-59(37-41-81(57,3)71(65)39-43-83(67,69)5)91-79(87)63-27-21-55-17-15-51-9-7-11-53-19-25-61(63)77(55)75(51)53)13-35-73(85)89-45-46-90-74(86)36-14-50(2)68-32-34-70-66-30-24-58-48-60(38-42-82(58,4)72(66)40-44-84(68,70)6)92-80(88)64-28-22-56-18-16-52-10-8-12-54-20-26-62(64)78(56)76(52)54/h7-12,15-22,25-28,49-50,57-60,65-72H,13-14,23-24,29-48H2,1-6H3/t49-,50+,57-,58+,59-,60+,65+,66-,67-,68+,69+,70-,71+,72-,81+,82-,83-,84+ |
| InChIKey | GSIVXMRROLUMIG-HBEMIARTSA-N |
| Mol Weight | 1235.7 g/mol |
| Molecular Formula | C84H98O8 |
| Exact Mass | 1234.72617 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | HQ9D2uOz3CL |
|---|---|
| Name | 3-ALPHA,3'-ALPHA-BIS-(1-PYRENYLCARBOXY)-5-BETA-CHOLAN-24-OIC-ACID-ETHANE-1,2-DIOL-DIESTER |
| Compound Number | 3 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C84H98O8 |
| InChI | InChI=1S/C84H98O8/c1-49(67-31-33-69-65-29-23-57-47-59(37-41-81(57,3)71(65)39-43-83(67,69)5)91-79(87)63-27-21-55-17-15-51-9-7-11-53-19-25-61(63)77(55)75(51)53)13-35-73(85)89-45-46-90-74(86)36-14-50(2)68-32-34-70-66-30-24-58-48-60(38-42-82(58,4)72(66)40-44-84(68,70)6)92-80(88)64-28-22-56-18-16-52-10-8-12-54-20-26-62(64)78(56)76(52)54/h7-12,15-22,25-28,49-50,57-60,65-72H,13-14,23-24,29-48H2,1-6H3/t49-,50+,57-,58+,59-,60+,65+,66-,67-,68+,69+,70-,71+,72-,81+,82-,83-,84+ |
| InChIKey | GSIVXMRROLUMIG-HBEMIARTSA-N |
| Literature Reference Author | J.TAMMINEN,K.LAPPALAINEN,K.LAIHIA,P.MAENTTAERI,H.SALO,E.KOLE HMAINEN |
| Literature Reference Citation | MAGN.RES.CHEM.,37,163(1999) |
| Literature Reference DOI | 10.1002/(sici)1097-458x(199902)37:2<163::aid-mrc420>3.3.co;2-x |
| Molecular Weight | 1235.697 g/mol |
| Solvent | CDCl3;C=0.1M |
| Source File Reference | UWCS23772 |