| SpectraBase Compound ID | 9RKTYnQKCdO |
|---|---|
| InChI | InChI=1S/C46H71N5O8S/c1-13-28(3)39-44(56)51-21-15-14-16-36(51)45(57)59-38(46(7,8)9)23-27(2)22-37(52)30(5)41-47-33(26-60-41)24-29(4)40(53)48-35(25-32-17-19-34(58-12)20-18-32)43(55)49(10)31(6)42(54)50(39)11/h17-20,24,27-28,30-31,33,35-39,52H,13-16,21-23,25-26H2,1-12H3,(H,48,53)/b29-24+/t27-,28-,30-,31-,33-,35-,36-,37-,38-,39-/m0/s1 |
| InChIKey | VCMQMWKGIHWSPX-QYNQZOJXSA-N |
| Mol Weight | 854.2 g/mol |
| Molecular Formula | C46H71N5O8S |
| Exact Mass | 853.502335 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | ILX6ww0hQHG |
|---|---|
| Name | APRATOXIN_H |
| Compound Number | 1 |
| Copyright | Copyright © 2016-2025 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C46H71N5O8S |
| InChI | InChI=1S/C46H71N5O8S/c1-13-28(3)39-44(56)51-21-15-14-16-36(51)45(57)59-38(46(7,8)9)23-27(2)22-37(52)30(5)41-47-33(26-60-41)24-29(4)40(53)48-35(25-32-17-19-34(58-12)20-18-32)43(55)49(10)31(6)42(54)50(39)11/h17-20,24,27-28,30-31,33,35-39,52H,13-16,21-23,25-26H2,1-12H3,(H,48,53)/b29-24+/t27-,28-,30-,31-,33-,35-,36-,37-,38-,39-/m0/s1 |
| InChIKey | VCMQMWKGIHWSPX-QYNQZOJXSA-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 | 854.158 g/mol |
| Solvent | CDCl3 |
| Source File Reference | UWMZ43244 |