3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
1.0414 1.9874 -2.6900 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.8866 2.6599 -0.4421 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.9421 3.0899 1.7132 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.3501 -2.7221 -0.1701 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.5861 -1.9237 -2.0426 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.2131 -2.7328 -0.5715 F 0 0 0 0 0 0 0 0 0 0 0 0
1.0480 -1.5544 0.0718 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5258 0.5823 -1.0055 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9669 0.9312 2.3398 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3496 0.6849 -2.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3981 0.9832 -3.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3592 1.3419 -1.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0162 -0.1825 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2683 -1.2391 0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5126 1.6934 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2630 0.1237 0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7671 -1.9891 1.6555 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7617 -0.6263 1.6813 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0138 -1.6827 2.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1445 1.5239 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2472 0.2668 -0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2295 -0.6279 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0241 1.8862 1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7642 1.2728 1.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1090 -0.2657 0.9567 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0064 0.9913 1.5524 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3404 -1.9724 -0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0231 -2.5003 -0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9034 -0.2399 -2.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0763 1.4996 -2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9032 1.5053 -4.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9676 0.0535 -3.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8570 0.9478 0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1893 -2.8127 2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7315 -0.3866 2.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4018 -2.2661 3.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5760 -0.0291 -1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8809 -0.9477 1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6909 1.2738 2.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0601 -2.4203 -1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1297 -3.5128 -0.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8156 -2.3024 -1.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 15 1 0 0 0 0
2 20 1 0 0 0 0
3 23 1 0 0 0 0
4 27 1 0 0 0 0
5 27 1 0 0 0 0
6 27 1 0 0 0 0
7 14 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 24 3 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 15 2 0 0 0 0
13 14 1 0 0 0 0
13 16 2 0 0 0 0
14 17 2 0 0 0 0
15 24 1 0 0 0 0
16 18 1 0 0 0 0
16 33 1 0 0 0 0
17 19 1 0 0 0 0
17 34 1 0 0 0 0
18 19 2 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
20 23 2 0 0 0 0
21 22 2 0 0 0 0
21 37 1 0 0 0 0
22 25 1 0 0 0 0
22 27 1 0 0 0 0
23 26 1 0 0 0 0
25 26 2 0 0 0 0
25 38 1 0 0 0 0
26 39 1 0 0 0 0
28 40 1 0 0 0 0
28 41 1 0 0 0 0
28 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2Z)-2-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanyl-2-[3-(2-methoxyphenyl)-1,3-thiazolidin-2-ylidene]acetonitrile
4.2 InChl
InChI=1S/C19H14F4N2OS2/c1-26-15-5-3-2-4-14(15)25-8-9-27-18(25)17(11-24)28-16-10-12(19(21,22)23)6-7-13(16)20/h2-7,10H,8-9H2,1H3/b18-17-
4.3 InChlKey
KGXUEPOHGFWQKF-ZCXUNETKSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1N2CCSC2=C(C#N)SC3=C(C=CC(=C3)C(F)(F)F)F
4.5 lsomeric SMILES
COC1=CC=CC=C1N\2CCS/C2=C(/C#N)\SC3=C(C=CC(=C3)C(F)(F)F)F
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
