| SpectraBase Compound ID | 1IffAZX4lfR |
|---|---|
| InChI | InChI=1S/C12H13O2.C9H9BN6.C4H6N2.CHF3O3S.CO.Re/c1-14-12-6-3-9(4-7-12)10-2-5-11(13)8-10;1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;1-6-3-2-5-4-6;2-1(3,4)8(5,6)7;1-2;/h3,6,9-10H,2,5,8H2,1H3;1-9H;2-4H,1H3;(H,5,6,7);;/q+1;;;;;/p-1/t9-,10?;;;;;/m1...../s1 |
| InChIKey | HHLYQVOXSRGHLB-STNLUBDYSA-M |
| Mol Weight | 846.64 g/mol |
| Molecular Formula | C27H28BF3N8O6ReS |
| Exact Mass | 847.145518 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | GekjJHh1p3p |
|---|---|
| Name | ENDO-MAJOR-DIASTEREOMER |
| Compound Number | 10B |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C27H28BF3N8O6ReS |
| InChI | InChI=1S/C12H13O2.C9H9BN6.C4H6N2.CHF3O3S.CO.Re/c1-14-12-6-3-9(4-7-12)10-2-5-11(13)8-10;1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;1-6-3-2-5-4-6;2-1(3,4)8(5,6)7;1-2;/h3,6,9-10H,2,5,8H2,1H3;1-9H;2-4H,1H3;(H,5,6,7);;/q+1;;;;;/p-1/t9-,10?;;;;;/m1...../s1 |
| InChIKey | HHLYQVOXSRGHLB-STNLUBDYSA-M |
| Literature Reference Author | P.L.SMITH,J.M.KEANE,S.E.SHANKMAN,M.D.CHORIDA,W.D.HARMAN |
| Literature Reference Citation | J.AM.CHEM.SOC.,126,15543(2004) |
| Literature Reference DOI | 10.1021/ja047054j |
| Molecular Weight | 846.642 g/mol |
| Solvent | ACETONE-D6 |
| Source File Reference | UWLU34808 |