| SpectraBase Compound ID | Ltk6lw96lSR |
|---|---|
| InChI | InChI=1S/C45H69N5O9S/c1-13-27(3)38-43(55)50-20-14-15-35(50)44(56)59-37(45(7,8)9)22-26(2)21-36(51)29(5)40-46-32(25-60(40)57)23-28(4)39(52)47-34(24-31-16-18-33(58-12)19-17-31)42(54)48(10)30(6)41(53)49(38)11/h16-19,23,26-27,29-30,32,34-38,51H,13-15,20-22,24-25H2,1-12H3,(H,47,52)/b28-23+/t26-,27-,29-,30-,32-,34-,35-,36-,37-,38-,60?/m0/s1 |
| InChIKey | XQTNLJKLCLNKBG-BJAMGVOOSA-N |
| Mol Weight | 856.1 g/mol |
| Molecular Formula | C45H69N5O9S |
| Exact Mass | 855.4816 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3apc7iMjk2L |
|---|---|
| Name | APRATOXIN_A_SULFOXIDE |
| Compound Number | 2 |
| Copyright | Copyright © 2016-2025 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C45H69N5O9S |
| InChI | InChI=1S/C45H69N5O9S/c1-13-27(3)38-43(55)50-20-14-15-35(50)44(56)59-37(45(7,8)9)22-26(2)21-36(51)29(5)40-46-32(25-60(40)57)23-28(4)39(52)47-34(24-31-16-18-33(58-12)19-17-31)42(54)48(10)30(6)41(53)49(38)11/h16-19,23,26-27,29-30,32,34-38,51H,13-15,20-22,24-25H2,1-12H3,(H,47,52)/b28-23+/t26-,27-,29-,30-,32-,34-,35-,36-,37-,38-,60?/m0/s1 |
| InChIKey | XQTNLJKLCLNKBG-BJAMGVOOSA-N |
| Literature Reference Author | C.C.THORNBURG,E.S.COWLEY,J.SIKORSKA,L.A.SHAALA,J.E.ISHMAEL,D .T.A.YOUSSEF,K.L.MCP |
| Literature Reference Citation | J.NAT.PROD.,76,1781(2013) |
| Literature Reference DOI | 10.1021/np4004992 |
| Molecular Weight | 856.131 g/mol |
| Solvent | CDCl3 |
| Source File Reference | UWMZ43245 |