3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 0 0 0 0 0 0999 V2000
3.1511 4.0738 -0.7003 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.1877 2.8853 -2.5689 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.2497 3.2961 -2.0366 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.6657 3.6441 -0.5879 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.2319 -1.7952 1.9754 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.9180 0.2038 2.7561 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.4908 -0.1564 1.2982 F 0 0 0 0 0 0 0 0 0 0 0 0
1.6719 1.3283 -1.0591 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4402 -1.6745 -1.8979 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0548 -1.0987 -3.0481 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2459 -0.8482 -2.9473 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7873 -2.2408 -1.5363 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2728 -3.5239 2.8303 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8177 -2.0623 -1.7148 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6002 -1.8093 -1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6261 -0.9474 -1.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6546 -1.2779 -1.7206 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5043 -1.2259 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4831 0.3447 -1.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4910 -2.3929 0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2539 -0.1926 0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2327 1.3781 -1.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0088 -1.1736 -1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1181 1.1095 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4700 -0.0835 -0.5653 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0877 2.7704 -1.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2015 -0.4799 1.6082 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1934 -1.5914 1.3799 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6796 -3.7593 0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5869 1.0805 -0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7734 -0.0322 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7721 1.9119 0.9207 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6053 -1.1115 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0686 -2.1818 -1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0962 -2.2001 2.6208 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5606 -4.2711 1.7409 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0311 3.2795 0.8287 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6821 1.3018 2.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1999 4.0368 1.9879 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8510 2.0592 3.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1100 3.4266 3.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2323 -2.3294 -2.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8398 -2.9666 -1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6050 -2.2428 0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8213 0.5703 -2.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7024 1.9152 0.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0339 -0.5224 1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9125 -4.4170 -0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1865 0.8190 0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6420 -1.1134 -0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6760 -3.0477 -1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1353 -1.6190 3.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6982 -5.3304 1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4826 0.2379 2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4023 5.1035 1.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7812 1.5840 4.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2415 4.0161 4.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
1 37 1 0 0 0 0
2 26 1 0 0 0 0
3 26 1 0 0 0 0
4 26 1 0 0 0 0
5 27 1 0 0 0 0
6 27 1 0 0 0 0
7 27 1 0 0 0 0
8 30 2 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 11 2 0 0 0 0
11 17 1 0 0 0 0
12 23 1 0 0 0 0
12 34 2 0 0 0 0
13 35 2 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 2 0 0 0 0
15 20 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 23 1 0 0 0 0
18 21 1 0 0 0 0
18 44 1 0 0 0 0
19 22 2 0 0 0 0
19 45 1 0 0 0 0
20 28 2 0 0 0 0
20 29 1 0 0 0 0
21 24 2 0 0 0 0
21 27 1 0 0 0 0
22 24 1 0 0 0 0
22 26 1 0 0 0 0
23 25 2 0 0 0 0
24 46 1 0 0 0 0
25 30 1 0 0 0 0
25 31 1 0 0 0 0
28 35 1 0 0 0 0
28 47 1 0 0 0 0
29 36 2 0 0 0 0
29 48 1 0 0 0 0
30 32 1 0 0 0 0
31 33 2 0 0 0 0
31 49 1 0 0 0 0
32 37 1 0 0 0 0
32 38 2 0 0 0 0
33 34 1 0 0 0 0
33 50 1 0 0 0 0
34 51 1 0 0 0 0
35 52 1 0 0 0 0
36 53 1 0 0 0 0
37 39 2 0 0 0 0
38 40 1 0 0 0 0
38 54 1 0 0 0 0
39 41 1 0 0 0 0
39 55 1 0 0 0 0
40 41 2 0 0 0 0
40 56 1 0 0 0 0
41 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]pyridin-3-yl]-(2-chlorophenyl)methanone
4.2 InChl
InChI=1S/C28H16ClF6N5O/c29-22-6-2-1-4-20(22)26(41)21-5-3-9-37-23(21)24-25(17-7-10-36-11-8-17)40(39-38-24)15-16-12-18(27(30,31)32)14-19(13-16)28(33,34)35/h1-14H,15H2
4.3 InChlKey
CAVRKWRKTNINFF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)C(=O)C2=C(N=CC=C2)C3=C(N(N=N3)CC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)C5=CC=NC=C5)Cl
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
