![[3-METHYLTHIO-D-ALANYL(8)]-CYCLOSPORIN-A](/api/spectrum/ATMZqZXimlv/structure.png?h=300&w=458 "[3-METHYLTHIO-D-ALANYL(8)]-CYCLOSPORIN-A")
| SpectraBase Compound ID | D4oGozRWkB5 |
|---|---|
| InChI | InChI=1S/C63H113N11O12S/c1-25-27-28-41(15)53(76)52-57(80)65-43(26-2)58(81)68(17)33-49(75)69(18)45(29-35(3)4)56(79)67-50(39(11)12)62(85)70(19)46(30-36(5)6)55(78)64-42(16)54(77)66-44(34-87-24)59(82)71(20)47(31-37(7)8)60(83)72(21)48(32-38(9)10)61(84)73(22)51(40(13)14)63(86)74(52)23/h25,27,35-48,50-53,76H,26,28-34H2,1-24H3,(H,64,78)(H,65,80)(H,66,77)(H,67,79)/b27-25+/t41-,42+,43-,44+,45+,46-,47+,48+,50+,51-,52+,53-/m1/s1 |
| InChIKey | LBPQJMPNPNIPMW-FZDAIUOXSA-N |
| Mol Weight | 1248.7 g/mol |
| Molecular Formula | C63H113N11O12S |
| Exact Mass | 1247.829089 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | ATMZqZXimlv |
|---|---|
| Name | [3-METHYLTHIO-D-ALANYL(8)]-CYCLOSPORIN-A |
| Compound Number | 3 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C63H113N11O12S |
| InChI | InChI=1S/C63H113N11O12S/c1-25-27-28-41(15)53(76)52-57(80)65-43(26-2)58(81)68(17)33-49(75)69(18)45(29-35(3)4)56(79)67-50(39(11)12)62(85)70(19)46(30-36(5)6)55(78)64-42(16)54(77)66-44(34-87-24)59(82)71(20)47(31-37(7)8)60(83)72(21)48(32-38(9)10)61(84)73(22)51(40(13)14)63(86)74(52)23/h25,27,35-48,50-53,76H,26,28-34H2,1-24H3,(H,64,78)(H,65,80)(H,66,77)(H,67,79)/b27-25+/t41-,42+,43-,44+,45+,46-,47+,48+,50+,51-,52+,53-/m1/s1 |
| InChIKey | LBPQJMPNPNIPMW-FZDAIUOXSA-N |
| Literature Reference Author | A.A.PATCHETT,D.TAUB,O.D.HENSENS,R.T.GOEGELMAN,L.YANG,F.DUMON T,L.PETERSON,N.H.SIG |
| Literature Reference Citation | J.ANTIBIOTICS,45,94(1992) |
| Literature Reference DOI | 10.7164/antibiotics.45.94 |
| Molecular Weight | 1248.717 g/mol |
| Sample ID | 45808 |
| Solvent | C6D6 |