| SpectraBase Compound ID | KKtcgZ2hgTz |
|---|---|
| InChI | InChI=1S/C29H45ClN6O6/c1-16(2)11-21(35-27(41)25(39)13-17-5-8-24(38)20(30)12-17)28(42)36-22-15-19(37)7-6-18(22)14-23(36)26(40)33-9-3-4-10-34-29(31)32/h5,8,12,16,18-19,21-23,25,37-39H,3-4,6-7,9-11,13-15H2,1-2H3,(H,33,40)(H,35,41)(H4,31,32,34)/t18-,19+,21+,22-,23-,25+/m0/s1 |
| InChIKey | ZJNOSDFPXZTAGG-JDAMQYKPSA-N |
| Mol Weight | 609.2 g/mol |
| Molecular Formula | C29H45ClN6O6 |
| Exact Mass | 608.308911 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6gDtjpHTYQb |
|---|---|
| Name | IN608;D-ORTHO-CL-HPLA-D-LEU-L-CHOI-AGMATINE |
| Compound Number | 1 |
| Copyright | Copyright © 2016-2025 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C29H45ClN6O6 |
| InChI | InChI=1S/C29H45ClN6O6/c1-16(2)11-21(35-27(41)25(39)13-17-5-8-24(38)20(30)12-17)28(42)36-22-15-19(37)7-6-18(22)14-23(36)26(40)33-9-3-4-10-34-29(31)32/h5,8,12,16,18-19,21-23,25,37-39H,3-4,6-7,9-11,13-15H2,1-2H3,(H,33,40)(H,35,41)(H4,31,32,34)/t18-,19+,21+,22-,23-,25+/m0/s1 |
| InChIKey | ZJNOSDFPXZTAGG-JDAMQYKPSA-N |
| Literature Reference Author | S.ELKOBI-PEER,R.K.SINGH,T.M.MOHAPATRA,S.P.TIWARI,S.CARMELI |
| Literature Reference Citation | J.NAT.PROD.,76,1187(2013) |
| Literature Reference DOI | 10.1021/np4001152 |
| Molecular Weight | 609.166 g/mol |
| Sample ID | 42681 |
| Solvent | DMSO-D6 |