3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
1.7179 -0.6468 -0.0723 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.2415 -4.5982 -1.2732 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.2129 0.0227 -0.6692 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9884 0.1464 0.8239 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9581 1.4208 3.0287 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3896 1.9862 -0.4385 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0855 0.5360 -0.3070 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0432 -0.1516 -1.5297 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6805 1.1789 1.4963 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2656 3.9565 -1.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9558 4.2666 -0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5513 2.6434 -1.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3975 2.8933 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5171 0.6363 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5222 -0.1356 -1.5116 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2133 1.4138 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2502 -0.9764 -1.6406 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2642 0.6729 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9610 0.4848 0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7383 -0.1503 1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0456 -1.3092 -0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2116 -1.6504 0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4387 0.8945 2.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4756 -0.6163 1.5381 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7314 -2.3051 -0.9741 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0630 -2.9875 1.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5832 -3.6421 -0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7490 -3.9833 0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0186 3.8112 -2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5823 4.7466 -2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2317 4.6970 0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7901 4.9653 -0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4365 2.0175 -2.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5662 2.8082 -0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4601 2.8177 1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3623 2.6051 -0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6222 -0.0742 0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3735 1.3174 -0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5899 0.5680 -2.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4044 -0.7834 -1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1676 1.8224 0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1902 2.2642 -0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2442 -1.4816 -2.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2352 -1.7638 -0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0314 0.5375 -2.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0145 -0.2318 2.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3822 -2.0466 -1.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4171 -3.2703 1.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6339 -5.0243 0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 20 1 0 0 0 0
2 27 1 0 0 0 0
3 18 1 0 0 0 0
3 21 1 0 0 0 0
4 18 2 0 0 0 0
5 23 2 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 19 1 0 0 0 0
8 17 1 0 0 0 0
8 45 1 0 0 0 0
9 19 2 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
20 23 1 0 0 0 0
20 24 2 0 0 0 0
21 22 2 0 0 0 0
21 25 1 0 0 0 0
22 24 1 0 0 0 0
22 26 1 0 0 0 0
24 46 1 0 0 0 0
25 27 2 0 0 0 0
25 47 1 0 0 0 0
26 28 2 0 0 0 0
26 48 1 0 0 0 0
27 28 1 0 0 0 0
28 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] pyrrolidine-1-carboxylate
4.2 InChl
InChI=1S/C19H21FN4O3S/c20-14-6-5-13(15(12-14)27-19(26)23-8-3-4-9-23)11-16-17(25)22-18(28-16)24-10-2-1-7-21-24/h5-6,11-12,21H,1-4,7-10H2/b16-11-
4.3 InChlKey
DIXMMXNNKLCLOM-WJDWOHSUSA-N
4.4 Canonical SMILES
C1CCN(NC1)C2=NC(=O)C(=CC3=C(C=C(C=C3)F)OC(=O)N4CCCC4)S2
4.5 lsomeric SMILES
C1CCN(NC1)C2=NC(=O)/C(=C/C3=C(C=C(C=C3)F)OC(=O)N4CCCC4)/S2
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
