![2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]benzoic acid](/api/spectrum/911Otc7balJ/structure.png?h=300&w=458 "2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]benzoic acid")
| SpectraBase Compound ID | KRtON91NUfM |
|---|---|
| InChI | InChI=1S/C31H42N4O6/c1-7-20(4)27(32-21(5)36)30(39)35(6)26(18-22-13-9-8-10-14-22)29(38)34-25(17-19(2)3)28(37)33-24-16-12-11-15-23(24)31(40)41/h8-16,19-20,25-27H,7,17-18H2,1-6H3,(H,32,36)(H,33,37)(H,34,38)(H,40,41)/t20-,25+,26-,27+/m1/s1 |
| InChIKey | ZJJKBQVFXCCMNY-YJECHUCRSA-N |
| Mol Weight | 566.7 g/mol |
| Molecular Formula | C31H42N4O6 |
| Exact Mass | 566.310435 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 911Otc7balJ |
|---|---|
| Name | 2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]benzoic acid |
| Compound Number | 2 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C31H42N4O6 |
| InChI | InChI=1S/C31H42N4O6/c1-7-20(4)27(32-21(5)36)30(39)35(6)26(18-22-13-9-8-10-14-22)29(38)34-25(17-19(2)3)28(37)33-24-16-12-11-15-23(24)31(40)41/h8-16,19-20,25-27H,7,17-18H2,1-6H3,(H,32,36)(H,33,37)(H,34,38)(H,40,41)/t20-,25+,26-,27+/m1/s1 |
| InChIKey | ZJJKBQVFXCCMNY-YJECHUCRSA-N |
| Literature Reference Author | J.THONGTAN,J.SAENBOONRUENG,P.RACHTAWEE,M.ISAKA |
| Literature Reference Citation | J.NAT.PROD.,69,713(2006) |
| Literature Reference DOI | 10.1021/np050549h |
| Molecular Weight | 566.698 g/mol |
| Solvent | CDCl3 |
| Source File Reference | UWMZ18402 |