![CYCLO-[BETA-D-DAP-(THYMIN-1-YLACETYL)-L-ALA-L-CYS-L-VAL-BETA-D-DAP-(THYMIN-1-YLACETYL)-L-ALA-L-CYS-L-VAL]-DISULFIDE](/api/spectrum/4vDgdGYaSQ2/structure.png?h=300&w=458 "CYCLO-[BETA-D-DAP-(THYMIN-1-YLACETYL)-L-ALA-L-CYS-L-VAL-BETA-D-DAP-(THYMIN-1-YLACETYL)-L-ALA-L-CYS-L-VAL]-DISULFIDE")
| SpectraBase Compound ID | EYQbxvLyKTb |
|---|---|
| InChI | InChI=1S/C42H60N14O14S2/c1-17(2)29-39(67)43-9-23(47-27(57)13-55-11-19(5)31(59)53-41(55)69)35(63)45-22(8)34(62)50-26-16-72-71-15-25(37(65)51-29)49-33(61)21(7)46-36(64)24(10-44-40(68)30(18(3)4)52-38(26)66)48-28(58)14-56-12-20(6)32(60)54-42(56)70/h11-12,17-18,21-26,29-30H,9-10,13-16H2,1-8H3,(H,43,67)(H,44,68)(H,45,63)(H,46,64)(H,47,57)(H,48,58)(H,49,61)(H,50,62)(H,51,65)(H,52,66)(H,53,59,69)(H,54,60,70)/t21-,22-,23+,24+,25-,26+,29-,30-/m0/s1 |
| InChIKey | HVMRFCVYWGWJPS-KLGNXXKCSA-N |
| Mol Weight | 1049.1 g/mol |
| Molecular Formula | C42H60N14O14S2 |
| Exact Mass | 1048.385485 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 4vDgdGYaSQ2 |
|---|---|
| Name | CYCLO-[BETA-D-DAP-(THYMIN-1-YLACETYL)-L-ALA-L-CYS-L-VAL-BETA-D-DAP-(THYMIN-1-YLACETYL)-L-ALA-L-CYS-L-VAL]-DISULFIDE |
| Compound Number | 12 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C42H60N14O14S2 |
| InChI | InChI=1S/C42H60N14O14S2/c1-17(2)29-39(67)43-9-23(47-27(57)13-55-11-19(5)31(59)53-41(55)69)35(63)45-22(8)34(62)50-26-16-72-71-15-25(37(65)51-29)49-33(61)21(7)46-36(64)24(10-44-40(68)30(18(3)4)52-38(26)66)48-28(58)14-56-12-20(6)32(60)54-42(56)70/h11-12,17-18,21-26,29-30H,9-10,13-16H2,1-8H3,(H,43,67)(H,44,68)(H,45,63)(H,46,64)(H,47,57)(H,48,58)(H,49,61)(H,50,62)(H,51,65)(H,52,66)(H,53,59,69)(H,54,60,70)/t21-,22-,23+,24+,25-,26+,29-,30-/m0/s1 |
| InChIKey | HVMRFCVYWGWJPS-KLGNXXKCSA-N |
| Literature Reference Author | B.DIETRICH,U.DIEDERICHSEN |
| Literature Reference Citation | EUR.J.ORG.CHEM.,147(2005) |
| Literature Reference DOI | 10.1002/ejoc.200400548 |
| Molecular Weight | 1049.144 g/mol |
| Sample ID | 42255 |
| Solvent | DMSO-D6 |