| SpectraBase Compound ID | 2oQtLk1OmAC |
|---|---|
| InChI | InChI=1S/C52H41NO3.C2HF3O2/c1-24(54)56-52-49-45-22-43(39-18-35-31-16-33(37(35)20-41(39)45)29-8-4-2-6-27(29)31)47(49)51(55-15-14-25-10-12-26(53)13-11-25)48-44-23-46(50(48)52)42-21-38-34-17-32(36(38)19-40(42)44)28-7-3-5-9-30(28)34;3-2(4,5)1(6)7/h2-13,18-21,31-34,43-46H,14-17,22-23,53H2,1H3;(H,6,7)/t31-,32+,33+,34-,43-,44+,45+,46-; |
| InChIKey | KPENKWNRLZVWGQ-ODAZTRQJSA-N |
| Mol Weight | 841.9 g/mol |
| Molecular Formula | C54H42F3NO5 |
| Exact Mass | 841.301508 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | IntHoyQFVp0 |
|---|---|
| Name | KPENKWNRLZVWGQ-ODAZTRQJSA-N |
| Compound Number | 10B |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C54H42F3NO5 |
| InChI | InChI=1S/C52H41NO3.C2HF3O2/c1-24(54)56-52-49-45-22-43(39-18-35-31-16-33(37(35)20-41(39)45)29-8-4-2-6-27(29)31)47(49)51(55-15-14-25-10-12-26(53)13-11-25)48-44-23-46(50(48)52)42-21-38-34-17-32(36(38)19-40(42)44)28-7-3-5-9-30(28)34;3-2(4,5)1(6)7/h2-13,18-21,31-34,43-46H,14-17,22-23,53H2,1H3;(H,6,7)/t31-,32+,33+,34-,43-,44+,45+,46-; |
| InChIKey | KPENKWNRLZVWGQ-ODAZTRQJSA-N |
| Literature Reference Author | T.GERSTHAGEN,J.HOFMANN,F.G.KLAERNER,C.SCHMUCK,T.SCHRADER |
| Literature Reference Citation | EUR.J.ORG.CHEM.,2013,1080(2013) |
| Literature Reference DOI | 10.1002/ejoc.201201052 |
| Molecular Weight | 841.926 g/mol |
| Solvent | CD3OD |
| Source File Reference | UWBT20612 |