| SpectraBase Compound ID | H2Ccb54Licl |
|---|---|
| InChI | InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19-,20+,21-,22-,23+,24-,25+,26+,27+,28+,30-,31-,32+,33-/m1/s1 |
| InChIKey | XUHJBXVYNBQQBD-NLDJUOELSA-N |
| Mol Weight | 631.7 g/mol |
| Molecular Formula | C33H45NO11 |
| Exact Mass | 631.299261 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Cmqu3BO6ToD |
|---|---|
| Name | MESACONITINE |
| Compound Number | 7 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C33H45NO11 |
| InChI | InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19-,20+,21-,22-,23+,24-,25+,26+,27+,28+,30-,31-,32+,33-/m1/s1 |
| InChIKey | XUHJBXVYNBQQBD-NLDJUOELSA-N |
| Literature Reference Author | F.GAO,Y.Y.LI,D.WANG,X.HUANG,Q.LIU |
| Literature Reference Citation | MOLECULES,17,5187(2012) |
| Literature Reference DOI | 10.3390/molecules17055187 |
| Molecular Weight | 631.720 g/mol |
| Sample ID | 1101 |
| Solvent | CDCl3 |