16F
概要
| 表記: | N-({(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine |
| 別名: | 3-hydroxybenzaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone N-({(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucosylamine; N-({(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazino}carbonothioyl)-D-glucosylamine; N-({(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazino}carbonothioyl)-glucosylamine |
| 組成式: | C14 H19 N3 O6 S |
| 電荷: | 0 |
| 化学式量: | 357.382 Da |
| 分子種別: | D-saccharide |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | N-{[(2Z)-2-(3-hydroxybenzylidene)hydrazinyl]carbothioyl}-beta-D-glucopyranosylamine |
| OpenEye OEToolkits | 1.7.0 | 1-[(Z)-(3-hydroxyphenyl)methylideneamino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | S=C(NC1OC(C(O)C(O)C1O)CO)N/N=C\c2cccc(O)c2 |
| SMILES_CANONICAL | CACTVS | 3.370 | OC[C@H]1O[C@@H](NC(=S)N\N=C/c2cccc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.370 | OC[CH]1O[CH](NC(=S)NN=Cc2cccc(O)c2)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc(cc(c1)O)/C=N\NC(=S)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1cc(cc(c1)O)C=NNC(=S)NC2C(C(C(C(O2)CO)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C14H19N3O6S/c18-6-9-10(20)11(21)12(22)13(23-9)16-14(24)17-15-5-7-2-1-3-8(19)4-7/h1-5,9-13,18-22H,6H2,(H2,16,17,24)/b15-5-/t9-,10-,11+,12-,13-/m1/s1 |
| InChIKey | InChI | 1.03 | FGOQDTKKNPWEBN-ARDSGTFASA-N |
