| SpectraBase Compound ID | 2cdFudWXQzz |
|---|---|
| InChI | InChI=1S/C36H51NO12/c1-9-37-16-33(17-42-3)23(39)13-24(45-6)36-20-14-34(41)25(46-7)15-35(49-18(2)38,27(30(36)37)28(47-8)29(33)36)26(20)31(34)48-32(40)19-10-11-21(43-4)22(12-19)44-5/h10-12,20,23-31,39,41H,9,13-17H2,1-8H3/t20?,23-,24+,25+,26-,27?,28+,29?,30?,31-,33+,34+,35-,36+/m1/s1 |
| InChIKey | YVPYMQHYESYLIR-KZPBKYIWSA-N |
| Mol Weight | 689.8 g/mol |
| Molecular Formula | C36H51NO12 |
| Exact Mass | 689.341126 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 4yuUgZwhTLy |
|---|---|
| Name | Pseudo-aconitine |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C36H51NO12 |
| InChI | InChI=1S/C36H51NO12/c1-9-37-16-33(17-42-3)23(39)13-24(45-6)36-20-14-34(41)25(46-7)15-35(49-18(2)38,27(30(36)37)28(47-8)29(33)36)26(20)31(34)48-32(40)19-10-11-21(43-4)22(12-19)44-5/h10-12,20,23-31,39,41H,9,13-17H2,1-8H3/t20?,23-,24+,25+,26-,27?,28+,29?,30?,31-,33+,34+,35-,36+/m1/s1 |
| InChIKey | YVPYMQHYESYLIR-KZPBKYIWSA-N |
| Molecular Weight | 689.799 g/mol |
| SMILES | O[C@]1([C@@]2(C3[C@@]4(C(C([C@@]5([C@@]6(C4C[C@]([C@](C5)(OC)[H])([C@@]6(OC(c4cc(OC)c(cc4)OC)=O)[H])O)[H])OC(=O)C)[C@@]3(OC)[H])N(C2)CC)[C@](C1)(OC)[H])COC)[H] |
| SPLASH | splash10-0002-0000091000-284aa6cfe4e9ae396dc2 |
| Source of Spectrum | E2-53-495-0 |
| Synonyms | 20-Ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-8-acetoxy-14-(3',4'-dimethoxybenzoxy)-3,13-diol |
| Wiley ID | 1520321 |