3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
4.8833 -0.9367 -0.8924 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.6127 -1.8494 0.7835 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5901 2.0875 1.3988 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3471 -0.7528 -1.7907 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2451 -1.2333 -0.1084 N 0 0 3 0 0 0 0 0 0 0 0 0
6.6501 0.7615 -0.1715 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0350 0.4335 -1.6163 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3886 0.2426 0.4012 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1676 1.0362 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8905 0.2657 0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5841 1.1430 0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9722 -1.7030 1.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2222 0.3800 1.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4036 -0.5461 -0.8258 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5801 -1.2712 1.6586 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4603 -1.1524 0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0400 -0.3329 1.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2215 -1.2591 -0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5067 -0.2970 -1.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8083 0.0293 -0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9073 -2.1018 -1.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1113 0.8166 0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6707 2.0718 0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5798 1.6594 -1.7833 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9126 2.5087 -0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2222 -0.3090 1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2392 1.3712 -1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1009 1.9693 0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9957 -2.8015 1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7366 -1.4328 1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6085 1.0085 2.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9140 -0.6281 -1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3879 -1.6300 2.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5306 -0.1753 1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4424 -0.2454 2.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1657 -1.8933 -1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5280 1.2686 -0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1670 -1.6187 -1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8020 -2.3262 -1.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4843 -3.0571 -0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9289 0.5400 1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9140 2.7112 1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7480 1.9532 -2.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3468 3.4838 -0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 19 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 11 2 0 0 0 0
4 19 2 0 0 0 0
5 12 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 11 1 0 0 0 0
6 19 1 0 0 0 0
6 37 1 0 0 0 0
7 20 1 0 0 0 0
7 24 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
12 15 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 17 1 0 0 0 0
13 31 1 0 0 0 0
14 18 2 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
20 22 2 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
23 25 2 0 0 0 0
23 42 1 0 0 0 0
24 25 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
4.2 InChl
InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)
4.3 InChlKey
YASAKCUCGLMORW-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=CC=CC=N3
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
