| SpectraBase Compound ID | 9UyXOZzi2ho |
|---|---|
| InChI | InChI=1S/C29H45ClN6O9S/c1-16(2)11-21(35-27(40)25(38)13-17-5-8-24(37)20(30)12-17)28(41)36-22-15-19(45-46(42,43)44)7-6-18(22)14-23(36)26(39)33-9-3-4-10-34-29(31)32/h5,8,12,16,18-19,21-23,25,37-38H,3-4,6-7,9-11,13-15H2,1-2H3,(H,33,39)(H,35,40)(H4,31,32,34)(H,42,43,44)/t18-,19+,21+,22-,23-,25+/m0/s1 |
| InChIKey | QINSXEZKRIOXRD-JDAMQYKPSA-N |
| Mol Weight | 689.2 g/mol |
| Molecular Formula | C29H45ClN6O9S |
| Exact Mass | 688.265726 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | CzYP4TQvKad |
|---|---|
| Name | AERUGINOSIN_DA688;D-ORTHO-CL-HPLA-D-LEU-L-CHOI-6-SULFATE-AGMATINE;MAJOR_ROTAMER;TRANS |
| Compound Number | 5 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C29H45ClN6O9S |
| InChI | InChI=1S/C29H45ClN6O9S/c1-16(2)11-21(35-27(40)25(38)13-17-5-8-24(37)20(30)12-17)28(41)36-22-15-19(45-46(42,43)44)7-6-18(22)14-23(36)26(39)33-9-3-4-10-34-29(31)32/h5,8,12,16,18-19,21-23,25,37-38H,3-4,6-7,9-11,13-15H2,1-2H3,(H,33,39)(H,35,40)(H4,31,32,34)(H,42,43,44)/t18-,19+,21+,22-,23-,25+/m0/s1 |
| InChIKey | QINSXEZKRIOXRD-JDAMQYKPSA-N |
| Literature Reference Author | S.ADIV,S.CARMELI |
| Literature Reference Citation | J.NAT.PROD.,76,2307(2013) |
| Literature Reference DOI | 10.1021/np4006844 |
| Molecular Weight | 689.224 g/mol |
| Solvent | DMSO-D6 |
| Source File Reference | UWMZ43599 |