![AC-THR-[BZ3-ALPHA-D-MAN-(TCE)2-6-P-(1,2)-AC3-ALPHA-D-MAN-6-P]-LYS-THR-NH2](/api/spectrum/FXpDOkedqvm/structure.png?h=300&w=458 "AC-THR-[BZ3-ALPHA-D-MAN-(TCE)2-6-P-(1,2)-AC3-ALPHA-D-MAN-6-P]-LYS-THR-NH2")
| SpectraBase Compound ID | 7Q4EDYGHjHG |
|---|---|
| InChI | InChI=1S/C59H72Cl6N5O25P.C2HF3O2/c1-30(71)42(50(67)76)70-51(77)39(24-16-17-25-66)69-52(78)43(68-32(3)72)31(2)87-56-49(46(89-35(6)75)44(88-34(5)74)40(90-56)26-83-33(4)73)95-57-48(94-55(81)38-22-14-9-15-23-38)47(93-54(80)37-20-12-8-13-21-37)45(92-53(79)36-18-10-7-11-19-36)41(91-57)27-84-96(82,85-28-58(60,61)62)86-29-59(63,64)65;3-2(4,5)1(6)7/h7-15,18-23,30-31,39-49,56-57,71H,16-17,24-29,66H2,1-6H3,(H2,67,76)(H,68,72)(H,69,78)(H,70,77);(H,6,7)/t30-,31+,39+,40+,41+,42-,43+,44+,45+,46-,47-,48-,49-,56-,57+;/m0./s1 |
| InChIKey | UJKYCXUNUKLGGU-KVNCLSSOSA-N |
| Mol Weight | 1608.9 g/mol |
| Molecular Formula | C61H73Cl6F3N5O27P |
| Exact Mass | 1605.23138 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | FXpDOkedqvm |
|---|---|
| Name | AC-THR-[BZ3-ALPHA-D-MAN-(TCE)2-6-P-(1,2)-AC3-ALPHA-D-MAN-6-P]-LYS-THR-NH2 |
| Compound Number | 15 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C61H73Cl6F3N5O27P |
| InChI | InChI=1S/C59H72Cl6N5O25P.C2HF3O2/c1-30(71)42(50(67)76)70-51(77)39(24-16-17-25-66)69-52(78)43(68-32(3)72)31(2)87-56-49(46(89-35(6)75)44(88-34(5)74)40(90-56)26-83-33(4)73)95-57-48(94-55(81)38-22-14-9-15-23-38)47(93-54(80)37-20-12-8-13-21-37)45(92-53(79)36-18-10-7-11-19-36)41(91-57)27-84-96(82,85-28-58(60,61)62)86-29-59(63,64)65;3-2(4,5)1(6)7/h7-15,18-23,30-31,39-49,56-57,71H,16-17,24-29,66H2,1-6H3,(H2,67,76)(H,68,72)(H,69,78)(H,70,77);(H,6,7)/t30-,31+,39+,40+,41+,42-,43+,44+,45+,46-,47-,48-,49-,56-,57+;/m0./s1 |
| InChIKey | UJKYCXUNUKLGGU-KVNCLSSOSA-N |
| Literature Reference Author | M.K.CHRISTENSEN,M.MELDAL,K.BOCK |
| Literature Reference Citation | J.CHEM.SOC.PERKIN-1,1453(1993) |
| Literature Reference DOI | 10.1039/p19930001453 |
| Molecular Weight | 1608.955 g/mol |
| Solvent | ACETONE-D6 |
| Source File Reference | UWCP6268 |