![SECO-UA-[ACETONIDE]-C(4')-TRIFLUOROMETHYL-CRYPTOPHYCIN-52](/api/spectrum/3jvfIuZbg3n/structure.png?h=300&w=458 "SECO-UA-[ACETONIDE]-C(4')-TRIFLUOROMETHYL-CRYPTOPHYCIN-52")
| SpectraBase Compound ID | 5xFVVfn4adn |
|---|---|
| InChI | InChI=1S/C57H63Cl4F3N2O12/c1-32(2)26-46(76-52(70)54(4,5)30-65-53(71)73-29-41-39-16-11-9-14-37(39)38-15-10-12-17-40(38)41)51(69)75-44(33(3)48-49(78-55(6,7)77-48)35-21-23-36(24-22-35)57(62,63)64)18-13-19-47(67)66-43(50(68)74-31-56(59,60)61)28-34-20-25-45(72-8)42(58)27-34/h9-17,19-25,27,32-33,41,43-44,46,48-49H,18,26,28-31H2,1-8H3,(H,65,71)(H,66,67)/b19-13+/t33-,43+,44-,46-,48+,49+/m0/s1 |
| InChIKey | MIHKZNKLYTYMGU-ASSJQRRASA-N |
| Mol Weight | 1166.9 g/mol |
| Molecular Formula | C57H63Cl4F3N2O12 |
| Exact Mass | 1164.308721 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3jvfIuZbg3n |
|---|---|
| Name | SECO-UA-[ACETONIDE]-C(4')-TRIFLUOROMETHYL-CRYPTOPHYCIN-52 |
| Compound Number | 20 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C57H63Cl4F3N2O12 |
| InChI | InChI=1S/C57H63Cl4F3N2O12/c1-32(2)26-46(76-52(70)54(4,5)30-65-53(71)73-29-41-39-16-11-9-14-37(39)38-15-10-12-17-40(38)41)51(69)75-44(33(3)48-49(78-55(6,7)77-48)35-21-23-36(24-22-35)57(62,63)64)18-13-19-47(67)66-43(50(68)74-31-56(59,60)61)28-34-20-25-45(72-8)42(58)27-34/h9-17,19-25,27,32-33,41,43-44,46,48-49H,18,26,28-31H2,1-8H3,(H,65,71)(H,66,67)/b19-13+/t33-,43+,44-,46-,48+,49+/m0/s1 |
| InChIKey | MIHKZNKLYTYMGU-ASSJQRRASA-N |
| Literature Reference Author | C.WEIB,T.BOGNER,B.SAMMET,N.SEWALD |
| Literature Reference Citation | BEIL.J.ORG.CHEM.,8,2060(2012) |
| Literature Reference DOI | 10.3762/bjoc.8.231 |
| Molecular Weight | 1166.941 g/mol |
| Solvent | CDCl3 |
| Source File Reference | UWIR11289 |