| SpectraBase Compound ID | LwLeztw3dqm |
|---|---|
| InChI | InChI=1S/C46H65N7O9/c1-25(2)35(48-34(54)24-31-19-14-11-15-20-31)41(56)52-39-29(9)62-46(61)38(28(7)8)51-43(58)37(27(5)6)50-42(57)36(26(3)4)49-40(55)33-21-16-22-53(33)45(60)32(47-44(39)59)23-30-17-12-10-13-18-30/h10-15,17-20,25-29,32-33,35-39H,16,21-24H2,1-9H3,(H,47,59)(H,48,54)(H,49,55)(H,50,57)(H,51,58)(H,52,56)/t29-,32-,33+,35+,36+,37+,38+,39+/m1/s1 |
| InChIKey | NPXHCDVDSCUWFX-WAIWDIJASA-N |
| Mol Weight | 860.1 g/mol |
| Molecular Formula | C46H65N7O9 |
| Exact Mass | 859.484377 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3RzP895ar0T |
|---|---|
| Name | XENTRIVALPEPTIDE_A |
| Compound Number | 1 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C46H65N7O9 |
| InChI | InChI=1S/C46H65N7O9/c1-25(2)35(48-34(54)24-31-19-14-11-15-20-31)41(56)52-39-29(9)62-46(61)38(28(7)8)51-43(58)37(27(5)6)50-42(57)36(26(3)4)49-40(55)33-21-16-22-53(33)45(60)32(47-44(39)59)23-30-17-12-10-13-18-30/h10-15,17-20,25-29,32-33,35-39H,16,21-24H2,1-9H3,(H,47,59)(H,48,54)(H,49,55)(H,50,57)(H,51,58)(H,52,56)/t29-,32-,33+,35+,36+,37+,38+,39+/m1/s1 |
| InChIKey | NPXHCDVDSCUWFX-WAIWDIJASA-N |
| Literature Reference Author | Q.ZHOU,A.DOWLING,H.HEIDE,J.WOEHNERT,U.BRANDT,J.BAUM,R.FFRENC H-CONSTANT,H.B.BODE |
| Literature Reference Citation | J.NAT.PROD.,75,1717(2012) |
| Literature Reference DOI | 10.1021/np300279g |
| Molecular Weight | 860.064 g/mol |
| Sample ID | 41504 |
| Solvent | CD3OD |