![8-O-(12-[L-ALANINOYLAMINO]-DODECANOYL)-8-O-DEBUTANOYL-THAPSIGARGIN](/api/spectrum/JrggIkwBxxF/structure.png?h=300&w=458 "8-O-(12-[L-ALANINOYLAMINO]-DODECANOYL)-8-O-DEBUTANOYL-THAPSIGARGIN")
| SpectraBase Compound ID | G2YgqhCY2z0 |
|---|---|
| InChI | InChI=1S/C45H72N2O13/c1-9-11-12-18-21-25-34(50)57-38-36-35(29(4)37(38)58-41(52)28(3)10-2)39-45(55,44(8,54)42(53)59-39)32(27-43(36,7)60-31(6)48)56-33(49)24-22-19-16-14-13-15-17-20-23-26-47-40(51)30(5)46/h10,30,32,36-39,54-55H,9,11-27,46H2,1-8H3,(H,47,51)/b28-10-/t30-,32-,36+,37-,38-,39-,43-,44+,45+/m0/s1 |
| InChIKey | QCRFZVFIAQWLAH-UREJSKAGSA-N |
| Mol Weight | 849.1 g/mol |
| Molecular Formula | C45H72N2O13 |
| Exact Mass | 848.50344 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JrggIkwBxxF |
|---|---|
| Name | 8-O-(12-[L-ALANINOYLAMINO]-DODECANOYL)-8-O-DEBUTANOYL-THAPSIGARGIN |
| Compound Number | 7M |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C45H72N2O13 |
| InChI | InChI=1S/C45H72N2O13/c1-9-11-12-18-21-25-34(50)57-38-36-35(29(4)37(38)58-41(52)28(3)10-2)39-45(55,44(8,54)42(53)59-39)32(27-43(36,7)60-31(6)48)56-33(49)24-22-19-16-14-13-15-17-20-23-26-47-40(51)30(5)46/h10,30,32,36-39,54-55H,9,11-27,46H2,1-8H3,(H,47,51)/b28-10-/t30-,32-,36+,37-,38-,39-,43-,44+,45+/m0/s1 |
| InChIKey | QCRFZVFIAQWLAH-UREJSKAGSA-N |
| Literature Reference Author | C.M.JAKOBSEN,S.R.DENMEADE,J.T.ISAACS,A.GADY,C.E.OLSEN,S.B.CH RISTENSEN |
| Literature Reference Citation | J.MED.CHEM.,44,4696(2001) |
| Literature Reference DOI | 10.1021/jm010985a |
| Molecular Weight | 849.072 g/mol |
| Sample ID | 45274 |
| Solvent | CDCl3 |