| SpectraBase Compound ID | 8KX9OoDBKkj |
|---|---|
| InChI | InChI=1S/C54H86ClN11O15/c1-12-16-36-54(80)81-33(10)46(65-49(75)37(58-26-67)21-27(2)3)40(69)24-42(71)59-31(8)53(79)66(11)39(22-28(4)5)50(76)63-44(29(6)30(7)55)51(77)61-35(19-20-41(56)70)48(74)64-45(32(9)68)52(78)62-38(23-34-17-14-13-15-18-34)47(73)57-25-43(72)60-36/h13-15,17-18,26-33,35-40,44-46,68-69H,12,16,19-25H2,1-11H3,(H2,56,70)(H,57,73)(H,58,67)(H,59,71)(H,60,72)(H,61,77)(H,62,78)(H,63,76)(H,64,74)(H,65,75)/t29?,30?,31-,32+,33?,35-,36-,37+,38-,39-,40?,44?,45-,46?/m0/s1 |
| InChIKey | MCBWUKGHTRJHCZ-BIRMQPHASA-N |
| Mol Weight | 1164.8 g/mol |
| Molecular Formula | C54H86ClN11O15 |
| Exact Mass | 1163.599339 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7kl0tcOTe1V |
|---|---|
| Name | CYCLOLOTHISTIDE_A |
| Compound Number | 1 |
| Copyright | Copyright © 2016-2025 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C54H86ClN11O15 |
| InChI | InChI=1S/C54H86ClN11O15/c1-12-16-36-54(80)81-33(10)46(65-49(75)37(58-26-67)21-27(2)3)40(69)24-42(71)59-31(8)53(79)66(11)39(22-28(4)5)50(76)63-44(29(6)30(7)55)51(77)61-35(19-20-41(56)70)48(74)64-45(32(9)68)52(78)62-38(23-34-17-14-13-15-18-34)47(73)57-25-43(72)60-36/h13-15,17-18,26-33,35-40,44-46,68-69H,12,16,19-25H2,1-11H3,(H2,56,70)(H,57,73)(H,58,67)(H,59,71)(H,60,72)(H,61,77)(H,62,78)(H,63,76)(H,64,74)(H,65,75)/t29?,30?,31-,32+,33?,35-,36-,37+,38-,39-,40?,44?,45-,46?/m0/s1 |
| InChIKey | MCBWUKGHTRJHCZ-BIRMQPHASA-N |
| Literature Reference Author | D.P.CLARK,J.CARROLL,S.NAYLOR,P.CREWS |
| Literature Reference Citation | J.ORG.CHEM.,63,8757(1998) |
| Literature Reference DOI | 10.1021/jo980758p |
| Molecular Weight | 1164.795 g/mol |
| Sample ID | 26904 |
| Solvent | DMSO-D6 |