| SpectraBase Compound ID | 3djfomsLiJd |
|---|---|
| InChI | InChI=1S/C28H48N2O4S2.C27H48N2O4/c1-16(5-8-24(34)29-11-4-12-30-26(35)36)19-6-7-20-25-21(15-23(33)28(19,20)3)27(2)10-9-18(31)13-17(27)14-22(25)32;1-16(5-8-24(33)29-12-4-11-28)19-6-7-20-25-21(15-23(32)27(19,20)3)26(2)10-9-18(30)13-17(26)14-22(25)31/h16-23,25,31-33H,4-15H2,1-3H3,(H,29,34)(H2,30,35,36);16-23,25,30-32H,4-15,28H2,1-3H3,(H,29,33)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,27+,28-;16-,17+,18-,19-,20+,21+,22-,23+,25+,26+,27-/m10/s1 |
| InChIKey | FJQPABPYUOOYSC-MSLZONFSSA-N |
| Mol Weight | 1005.5 g/mol |
| Molecular Formula | C55H96N4O8S2 |
| Exact Mass | 1004.666958 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | B138PKhGQXe |
|---|---|
| Name | #2;N-(3-AMINOPROPYL)-3-ALPHA,7-ALPHA,12-ALPHA-TRIHYDROXY-5-BETA-CHOLAN-24-OYL-DITIHIOCARBAMATE-OF-N-(3-AMMONIUMPROPYL)-3-ALPHA,7-ALPHA,12-ALPHA-TRIHYDRO |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C55H96N4O8S2 |
| InChI | InChI=1S/C28H48N2O4S2.C27H48N2O4/c1-16(5-8-24(34)29-11-4-12-30-26(35)36)19-6-7-20-25-21(15-23(33)28(19,20)3)27(2)10-9-18(31)13-17(27)14-22(25)32;1-16(5-8-24(33)29-12-4-11-28)19-6-7-20-25-21(15-23(32)27(19,20)3)26(2)10-9-18(30)13-17(26)14-22(25)31/h16-23,25,31-33H,4-15H2,1-3H3,(H,29,34)(H2,30,35,36);16-23,25,30-32H,4-15,28H2,1-3H3,(H,29,33)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,27+,28-;16-,17+,18-,19-,20+,21+,22-,23+,25+,26+,27-/m10/s1 |
| InChIKey | FJQPABPYUOOYSC-MSLZONFSSA-N |
| Literature Reference Author | J.KOIVUKORPI,E.KOLEHMAINEN |
| Literature Reference Citation | MOLECULES,16,6306(2011) |
| Literature Reference DOI | 10.3390/molecules16086306 |
| Molecular Weight | 1005.509 g/mol |
| Sample ID | 490 |
| Solvent | CD3OD |