3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 0 0 0 0 0 0999 V2000
-1.0083 -2.8631 -1.4720 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.0559 3.6691 -0.2303 F 0 0 0 0 0 0 0 0 0 0 0 0
3.6671 2.3080 1.4197 F 0 0 0 0 0 0 0 0 0 0 0 0
3.9045 1.5260 -0.6013 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.5260 -0.5588 0.0232 F 0 0 0 0 0 0 0 0 0 0 0 0
3.5730 -4.9158 -0.8712 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.1489 -0.0632 0.6683 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0997 0.4419 0.6362 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1187 0.7812 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4445 1.9159 -0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9529 1.6810 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3356 -1.4079 1.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5203 0.4332 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9108 2.6778 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0165 3.0682 -0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6891 -2.3518 0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3600 3.8635 -0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0356 4.0475 -0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3721 2.5479 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1966 0.4330 -1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1972 0.0984 1.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4635 -3.0479 -0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8888 -2.5219 1.2893 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5497 0.0980 -1.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5504 -0.2367 1.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4376 -3.9143 -1.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8628 -3.3881 0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2267 -0.2366 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6373 -4.0843 -0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3460 -1.7703 0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2412 -1.3503 2.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0664 3.2332 -0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0185 4.6987 -0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3559 5.0038 -1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6851 0.6839 -1.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6919 0.1028 2.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0801 -1.9888 2.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0761 0.0959 -2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0785 -0.4954 2.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2778 -4.4643 -2.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7968 -3.5210 1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 19 1 0 0 0 0
3 19 1 0 0 0 0
4 19 1 0 0 0 0
5 28 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 11 2 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
11 14 1 0 0 0 0
12 16 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 20 2 0 0 0 0
13 21 1 0 0 0 0
14 17 2 0 0 0 0
14 19 1 0 0 0 0
15 18 2 0 0 0 0
15 32 1 0 0 0 0
16 22 2 0 0 0 0
16 23 1 0 0 0 0
17 18 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
20 24 1 0 0 0 0
20 35 1 0 0 0 0
21 25 2 0 0 0 0
21 36 1 0 0 0 0
22 26 1 0 0 0 0
23 27 2 0 0 0 0
23 37 1 0 0 0 0
24 28 2 0 0 0 0
24 38 1 0 0 0 0
25 28 1 0 0 0 0
25 39 1 0 0 0 0
26 29 2 0 0 0 0
26 40 1 0 0 0 0
27 29 1 0 0 0 0
27 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2-chloro-4-fluorophenyl)methyl]-3-(4-fluorophenyl)-7-(trifluoromethyl)indazole
4.2 InChl
InChI=1S/C21H12ClF5N2/c22-18-10-15(24)9-6-13(18)11-29-20(12-4-7-14(23)8-5-12)16-2-1-3-17(19(16)28-29)21(25,26)27/h1-10H,11H2
4.3 InChlKey
KYWWJENKIMRJBI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC2=C(N(N=C2C(=C1)C(F)(F)F)CC3=C(C=C(C=C3)F)Cl)C4=CC=C(C=C4)F
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
