| SpectraBase Compound ID | EGbHJBFqwA5 |
|---|---|
| InChI | InChI=1S/C64H86Cl4O8/c1-37(45-19-21-47-43-17-15-39-35-41(75-59(71)57-51(65)9-7-10-52(57)66)25-29-61(39,3)49(43)27-31-63(45,47)5)13-23-55(69)73-33-34-74-56(70)24-14-38(2)46-20-22-48-44-18-16-40-36-42(76-60(72)58-53(67)11-8-12-54(58)68)26-30-62(40,4)50(44)28-32-64(46,48)6/h7-12,37-50H,13-36H2,1-6H3/t37-,38+,39-,40+,41-,42+,43+,44-,45-,46+,47+,48-,49+,50-,61+,62-,63-,64+ |
| InChIKey | JNODGNMQEXUODL-TZOKUWKUSA-N |
| Mol Weight | 1125.2 g/mol |
| Molecular Formula | C64H86Cl4O8 |
| Exact Mass | 1122.507681 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2E91nDvFXIz |
|---|---|
| Name | 3-ALPHA,3'-ALPHA-BIS-(2,6-DICHLOROPHENYLCARBOXY)-5-BETA-CHOLAN-24-OIC-ACID-ETHANE-1,2-DIOL-DIESTER |
| Compound Number | 1 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C64H86Cl4O8 |
| InChI | InChI=1S/C64H86Cl4O8/c1-37(45-19-21-47-43-17-15-39-35-41(75-59(71)57-51(65)9-7-10-52(57)66)25-29-61(39,3)49(43)27-31-63(45,47)5)13-23-55(69)73-33-34-74-56(70)24-14-38(2)46-20-22-48-44-18-16-40-36-42(76-60(72)58-53(67)11-8-12-54(58)68)26-30-62(40,4)50(44)28-32-64(46,48)6/h7-12,37-50H,13-36H2,1-6H3/t37-,38+,39-,40+,41-,42+,43+,44-,45-,46+,47+,48-,49+,50-,61+,62-,63-,64+ |
| InChIKey | JNODGNMQEXUODL-TZOKUWKUSA-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 | 1125.194 g/mol |
| Solvent | CDCl3;C=0.1M |
| Source File Reference | UWCS23770 |