| SpectraBase Compound ID | BfgS4sCoFP7 |
|---|---|
| InChI | InChI=1S/C41H48N2O18/c1-18-19(2)36(50)59-31-30(60-37(51)24-12-13-26(49)43(8)15-24)34(58-23(6)48)40(16-44)33(57-22(5)47)29(55-20(3)45)27-32(56-21(4)46)41(40,35(31)53-9)61-39(27,7)17-54-38(52)25-11-10-14-42-28(18)25/h10-15,18-19,27,29-35,44H,16-17H2,1-9H3/t18?,19-,27+,29+,30?,31-,32-,33+,34-,35+,39-,40+,41+/m1/s1 |
| InChIKey | BFHGGUKJAPIJLA-OZGITDJOSA-N |
| Mol Weight | 856.8 g/mol |
| Molecular Formula | C41H48N2O18 |
| Exact Mass | 856.290213 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 1PQkhd8bwsx |
|---|---|
| Name | Emarginatine H |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C41H48N2O18 |
| InChI | InChI=1S/C41H48N2O18/c1-18-19(2)36(50)59-31-30(60-37(51)24-12-13-26(49)43(8)15-24)34(58-23(6)48)40(16-44)33(57-22(5)47)29(55-20(3)45)27-32(56-21(4)46)41(40,35(31)53-9)61-39(27,7)17-54-38(52)25-11-10-14-42-28(18)25/h10-15,18-19,27,29-35,44H,16-17H2,1-9H3/t18?,19-,27+,29+,30?,31-,32-,33+,34-,35+,39-,40+,41+/m1/s1 |
| InChIKey | BFHGGUKJAPIJLA-OZGITDJOSA-N |
| Molecular Weight | 856.831 g/mol |
| SMILES | OC[C@@]12[C@@]34[C@]([C@@](C(OC(C5=CN(C)C(C=C5)=O)=O)[C@]1(OC(=O)C)[H])(OC([C@@](C(C)c1c(C(OC[C@](O4)(C)[C@]([C@]3(OC(=O)C)[H])([C@](OC(=O)C)([C@@]2(OC(=O)C)[H])[H])[H])=O)cccn1)(C)[H])=O)[H])(OC)[H] |
| SPLASH | splash10-052r-0940020140-dc79fda2885d61f16199 |
| Source of Spectrum | G4-58-1107-2 |
| Wiley ID | 1605974 |