3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
0.3886 -2.4513 -1.1663 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.7705 -2.4385 -1.1457 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.7695 -0.6843 -0.8291 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.3519 -2.3071 -1.1188 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.0842 -1.8531 0.8715 F 0 0 0 0 0 0 0 0 0 0 0 0
2.5147 2.1026 -1.7377 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1975 3.1615 0.1525 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0463 0.0868 1.1031 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6444 1.2391 1.0949 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3189 0.1918 0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4638 1.5275 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2212 2.1132 0.5764 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5870 -1.1092 1.6092 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1838 3.5197 0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3345 -0.7536 0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6811 1.9649 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5404 -0.3030 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8692 -1.4552 0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0758 3.7778 -0.8244 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7127 1.0327 -0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6624 -1.2694 -0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8657 -2.0622 -0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0790 -1.1522 1.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3715 3.0076 -0.7381 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0721 -2.3662 -0.9931 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2853 -1.4565 0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2818 -2.0635 -0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1103 -1.9517 1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7757 -0.9265 2.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7117 3.8548 1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7040 4.1589 0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2054 -1.7907 0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8290 3.0003 -0.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3194 4.8423 -0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5448 3.4926 -1.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6524 1.3771 -0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0997 -0.6771 2.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0713 -2.8393 -1.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2203 -1.2142 1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3515 1.5972 -1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 27 1 0 0 0 0
3 21 1 0 0 0 0
4 21 1 0 0 0 0
5 21 1 0 0 0 0
6 24 1 0 0 0 0
6 40 1 0 0 0 0
7 24 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 12 2 0 0 0 0
10 11 2 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
13 18 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 19 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 17 2 0 0 0 0
15 32 1 0 0 0 0
16 20 2 0 0 0 0
16 33 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
19 24 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
22 25 1 0 0 0 0
23 26 2 0 0 0 0
23 37 1 0 0 0 0
25 27 2 0 0 0 0
25 38 1 0 0 0 0
26 27 1 0 0 0 0
26 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]propanoic acid
4.2 InChl
InChI=1S/C18H13Cl2F3N2O2/c19-12-3-1-10(14(20)8-12)9-25-16-7-11(18(21,22)23)2-4-13(16)15(24-25)5-6-17(26)27/h1-4,7-8H,5-6,9H2,(H,26,27)
4.3 InChlKey
OMVYOEVUBVQVKZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC2=C(C=C1C(F)(F)F)N(N=C2CCC(=O)O)CC3=C(C=C(C=C3)Cl)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
