3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
-4.2747 2.6475 2.1453 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.4017 1.5768 2.3759 F 0 0 0 0 0 0 0 0 0 0 0 0
2.1137 3.6501 0.0456 F 0 0 0 0 0 0 0 0 0 0 0 0
2.5189 3.1133 -2.0164 F 0 0 0 0 0 0 0 0 0 0 0 0
0.4865 3.0157 -1.2497 F 0 0 0 0 0 0 0 0 0 0 0 0
4.8333 -2.2307 0.9786 F 0 0 0 0 0 0 0 0 0 0 0 0
5.7467 -0.7821 -0.3612 F 0 0 0 0 0 0 0 0 0 0 0 0
5.3382 -0.2423 1.6993 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.2830 -0.0136 -2.2695 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7236 0.4877 -0.0683 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0882 -2.5318 -0.3137 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2751 -1.4710 -0.4298 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0654 -3.0563 0.2518 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5016 1.6842 1.5952 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2245 1.8375 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2167 0.3595 1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7297 -0.3220 -1.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3297 -1.6532 -0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1066 -0.8841 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5349 -2.6552 -0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9909 1.3277 -0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4558 -0.4404 0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3780 -1.3256 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9132 0.4426 -0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0028 -1.7908 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2623 0.8862 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2288 -3.4650 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7845 2.7468 -0.9246 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8153 -0.9114 0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1724 1.9552 -0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8360 2.5842 -0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8253 -0.5070 1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3073 0.3928 1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3914 -1.7812 -1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9349 -3.6494 -0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5357 -2.3586 0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0721 0.7971 -0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1025 1.5765 -0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5304 -4.4846 0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
3 28 1 0 0 0 0
4 28 1 0 0 0 0
5 28 1 0 0 0 0
6 29 1 0 0 0 0
7 29 1 0 0 0 0
8 29 1 0 0 0 0
9 17 2 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
11 27 1 0 0 0 0
12 25 2 0 0 0 0
13 25 1 0 0 0 0
13 27 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
18 20 2 0 0 0 0
18 34 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
19 25 1 0 0 0 0
20 35 1 0 0 0 0
21 24 2 0 0 0 0
21 26 1 0 0 0 0
21 28 1 0 0 0 0
22 23 1 0 0 0 0
22 26 2 0 0 0 0
22 29 1 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
26 38 1 0 0 0 0
27 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
4.2 InChl
InChI=1S/C16H10F8N4O/c17-14(18)6-27(7-14)12(29)1-2-28-8-25-13(26-28)9-3-10(15(19,20)21)5-11(4-9)16(22,23)24/h1-5,8H,6-7H2/b2-1-
4.3 InChlKey
JCHAWRDHMUSLMM-UPHRSURJSA-N
4.4 Canonical SMILES
C1C(CN1C(=O)C=CN2C=NC(=N2)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)(F)F
4.5 lsomeric SMILES
C1C(CN1C(=O)/C=C\N2C=NC(=N2)C3=CC(=CC(=C3)C(F)(F)F)C(F)(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
