| SpectraBase Compound ID | KkIuuXGtEnX |
|---|---|
| InChI | InChI=1S/C31H42N4O4/c1-7-21(4)27(35(5)6)31(38)34-26-28(20(2)3)39-24-15-13-22(14-16-24)17-18-32-29(36)25(33-30(26)37)19-23-11-9-8-10-12-23/h8-18,20-21,25-28H,7,19H2,1-6H3,(H,32,36)(H,33,37)(H,34,38)/b18-17-/t21-,25+,26+,27+,28+/m1/s1 |
| InChIKey | PFSHVBJLBKINQV-CQEYMGPISA-N |
| Mol Weight | 534.7 g/mol |
| Molecular Formula | C31H42N4O4 |
| Exact Mass | 534.320606 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 9ba4xfWrYop |
|---|---|
| Name | Scutianine C |
| Appearance | White powder |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C31H42N4O4 |
| InChI | InChI=1S/C31H42N4O4/c1-7-21(4)27(35(5)6)31(38)34-26-28(20(2)3)39-24-15-13-22(14-16-24)17-18-32-29(36)25(33-30(26)37)19-23-11-9-8-10-12-23/h8-18,20-21,25-28H,7,19H2,1-6H3,(H,32,36)(H,33,37)(H,34,38)/b18-17-/t21-,25+,26+,27+,28+/m1/s1 |
| InChIKey | PFSHVBJLBKINQV-CQEYMGPISA-N |
| Ionization Type | EI |
| Literature Reference DOI | 10.1021/np800377y |
| Molecular Weight | 534.701 g/mol |
| Optical Rotation | [a]D20 = -231 (c = 0.1, CHCl3) |
| SMILES | N1C([C@](Cc2ccccc2)(NC([C@]([C@@](Oc2ccc(\C=C/1)cc2)(C(C)C)[H])(NC(=O)[C@@](N(C)C)([C@@](CC)(C)[H])[H])[H])=O)[H])=O |
| SPLASH | splash10-03di-3900000000-6cd047375d159459bb21 |
| Source of Spectrum | G4-72-SM4-4 |
| Thin-Layer Chromatography | Rf = 0.48 (CHCl3/MeOH, 98:2) |
| Wiley ID | 1872163 |