| SpectraBase Compound ID | 7C8OwljCuGC |
|---|---|
| InChI | InChI=1S/C72H94O8/c1-45(59-25-27-61-57-23-21-53-43-55(31-35-69(53,3)63(57)33-37-71(59,61)5)79-67(75)51-19-17-47-11-7-9-13-49(47)41-51)15-29-65(73)77-39-40-78-66(74)30-16-46(2)60-26-28-62-58-24-22-54-44-56(32-36-70(54,4)64(58)34-38-72(60,62)6)80-68(76)52-20-18-48-12-8-10-14-50(48)42-52/h7-14,17-20,41-42,45-46,53-64H,15-16,21-40,43-44H2,1-6H3/t45-,46+,53-,54+,55-,56+,57+,58-,59-,60+,61+,62-,63+,64-,69+,70-,71-,72+ |
| InChIKey | CVKFUWBTPOFJAI-RFUNMOBJSA-N |
| Mol Weight | 1087.5 g/mol |
| Molecular Formula | C72H94O8 |
| Exact Mass | 1086.69487 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Gm1uAlyNHvY |
|---|---|
| Name | 3-ALPHA,3'-ALPHA-BIS-(2-NAPHTHYLCARBOXY)-5-BETA-CHOLAN-24-OIC-ACID-ETHANE-1,2-DIOL-DIESTER |
| Compound Number | 2 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C72H94O8 |
| InChI | InChI=1S/C72H94O8/c1-45(59-25-27-61-57-23-21-53-43-55(31-35-69(53,3)63(57)33-37-71(59,61)5)79-67(75)51-19-17-47-11-7-9-13-49(47)41-51)15-29-65(73)77-39-40-78-66(74)30-16-46(2)60-26-28-62-58-24-22-54-44-56(32-36-70(54,4)64(58)34-38-72(60,62)6)80-68(76)52-20-18-48-12-8-10-14-50(48)42-52/h7-14,17-20,41-42,45-46,53-64H,15-16,21-40,43-44H2,1-6H3/t45-,46+,53-,54+,55-,56+,57+,58-,59-,60+,61+,62-,63+,64-,69+,70-,71-,72+ |
| InChIKey | CVKFUWBTPOFJAI-RFUNMOBJSA-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 | 1087.534 g/mol |
| Solvent | CDCl3;C=0.1M |
| Source File Reference | UWCS23771 |