3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
-6.2311 1.0983 -0.7031 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.8432 0.4331 1.5772 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.0278 0.7786 1.8285 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.6898 2.2713 0.9839 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.0100 -3.6788 -0.9493 F 0 0 0 0 0 0 0 0 0 0 0 0
1.8897 -4.5531 -0.3540 F 0 0 0 0 0 0 0 0 0 0 0 0
0.3993 -4.0789 1.1484 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.3844 2.1014 -1.5728 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8623 3.0365 -0.0967 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9779 -0.1364 -1.1522 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0122 -0.1349 -0.0603 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5437 -1.9929 1.0526 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1582 1.1844 -0.3309 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1746 0.1914 -0.4611 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0497 -0.8342 -0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4378 1.5328 -0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1358 0.0002 0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1415 1.2460 -1.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1850 -0.8373 -1.6521 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1933 -1.0960 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2336 1.0479 0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5400 -2.2374 0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7816 -0.7225 0.8883 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9759 -3.5912 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0979 1.6098 0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5873 3.0164 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4242 4.3455 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7057 0.1182 -1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3278 -1.7347 -1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7080 -1.1094 0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9920 2.3200 -0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1974 1.8485 0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5827 0.0284 1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5869 -0.9986 0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6541 -0.2131 -2.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1417 -1.7558 -2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8933 3.6584 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6483 3.3570 1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7885 5.0287 -0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5528 4.7142 0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4049 4.2942 -0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 23 1 0 0 0 0
2 25 1 0 0 0 0
3 21 1 0 0 0 0
4 21 1 0 0 0 0
5 24 1 0 0 0 0
6 24 1 0 0 0 0
7 24 1 0 0 0 0
8 18 2 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
11 23 1 0 0 0 0
12 22 1 0 0 0 0
12 23 2 0 0 0 0
13 25 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 18 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 21 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
19 20 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 22 2 0 0 0 0
22 24 1 0 0 0 0
25 26 1 0 0 0 0
26 37 1 0 0 0 0
26 38 1 0 0 0 0
27 39 1 0 0 0 0
27 40 1 0 0 0 0
27 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one
4.2 InChl
InChI=1S/C14H14ClF5N4O2S/c1-26-6-9-22-24-8(11(14(18,19)20)21-12(24)27-9)5-23-4-7(2-10(23)25)3-13(15,16)17/h7H,2-6H2,1H3/t7-/m1/s1
4.3 InChlKey
DCXFIOLWWRXEQH-SSDOTTSWSA-N
4.4 Canonical SMILES
COCC1=NN2C(=C(N=C2S1)C(F)(F)F)CN3CC(CC3=O)CC(F)(F)Cl
4.5 lsomeric SMILES
COCC1=NN2C(=C(N=C2S1)C(F)(F)F)CN3C[C@H](CC3=O)CC(F)(F)Cl
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
