3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 49 0 0 0 0 0 0 0999 V2000
6.2888 -0.5059 -1.4673 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.4061 -0.4466 2.5548 F 0 0 0 0 0 0 0 0 0 0 0 0
5.4165 -1.8069 1.1923 F 0 0 0 0 0 0 0 0 0 0 0 0
6.2275 0.1739 1.5423 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.6573 1.7404 0.3241 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6146 2.8183 0.1264 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6734 3.1346 0.3765 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9984 -3.0080 -0.7335 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3385 -1.4110 -0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1039 -2.8800 -0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1202 -2.1350 0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7104 -0.3930 -0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4171 0.9354 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0846 -0.6159 -0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8244 1.5079 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3214 1.9782 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9668 0.4302 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1495 1.0182 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3915 0.1816 0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5901 -1.9389 -0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9500 0.5096 0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6294 1.0532 -1.8124 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9151 -0.2091 1.4318 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2356 0.3335 -0.9004 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2302 0.0358 0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9097 0.5794 -2.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7100 0.0707 -1.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2830 -0.4479 1.5644 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6034 0.0947 -0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0562 -0.5013 1.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1272 -0.2960 0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8471 -1.2227 -1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6534 -3.3102 0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4704 -3.5799 -1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1611 -2.3670 0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8898 -1.9305 1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3050 3.5549 0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5674 0.4878 1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0174 1.4458 -2.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2705 -0.3316 2.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8431 0.6377 -1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2688 0.6132 -3.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6909 -0.7521 2.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2608 0.2129 -1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1923 -0.4820 0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 30 1 0 0 0 0
3 30 1 0 0 0 0
4 30 1 0 0 0 0
5 16 1 0 0 0 0
5 17 2 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 37 1 0 0 0 0
7 16 2 0 0 0 0
8 20 3 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
14 20 1 0 0 0 0
15 18 1 0 0 0 0
17 19 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
21 25 1 0 0 0 0
21 38 1 0 0 0 0
22 26 2 0 0 0 0
22 39 1 0 0 0 0
23 28 1 0 0 0 0
23 40 1 0 0 0 0
24 29 2 0 0 0 0
24 41 1 0 0 0 0
25 27 2 0 0 0 0
25 30 1 0 0 0 0
26 27 1 0 0 0 0
26 42 1 0 0 0 0
28 31 2 0 0 0 0
28 43 1 0 0 0 0
29 31 1 0 0 0 0
29 44 1 0 0 0 0
31 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyclopropyl-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
4.2 InChl
InChI=1S/C23H14ClF3N4/c24-17-9-8-14(10-16(17)23(25,26)27)21-19-18(12-6-7-12)15(11-28)20(29-22(19)31-30-21)13-4-2-1-3-5-13/h1-5,8-10,12H,6-7H2,(H,29,30,31)
4.3 InChlKey
UXLUNMKSQUMWLH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1C2=C(C(=NC3=NNC(=C23)C4=CC(=C(C=C4)Cl)C(F)(F)F)C5=CC=CC=C5)C#N
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
