3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 0 0 0 0 0 0999 V2000
4.8927 2.5260 1.0855 F 0 0 0 0 0 0 0 0 0 0 0 0
5.9587 2.4212 -0.8194 F 0 0 0 0 0 0 0 0 0 0 0 0
3.7763 2.3076 -0.8093 F 0 0 0 0 0 0 0 0 0 0 0 0
4.9975 0.5352 -0.0359 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1964 -1.7799 0.0056 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0923 3.6496 -0.2392 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8548 -1.7630 0.0351 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0361 4.1825 0.3973 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0819 -3.8332 0.1622 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9138 1.8977 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0792 2.2822 -0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4891 -0.4009 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6051 0.5316 0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9736 1.3690 -0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6526 0.0126 -0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5016 -1.7000 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2870 -2.4787 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3215 3.1137 0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9858 -2.4931 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4305 -1.9036 -0.9552 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7474 -0.7449 1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3246 -3.8548 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8508 -0.1970 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6051 -1.1522 -0.9893 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9220 0.0066 1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9025 -4.4854 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8906 1.9510 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7168 0.2463 1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8767 1.6922 -1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3306 -0.7221 -1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0039 -2.3871 -0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3977 3.2636 1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7926 4.2785 -0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2559 -2.6392 -1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0373 -0.5752 1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2462 -4.4208 0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3245 -1.3141 -1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1044 0.7418 1.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9736 -5.5652 0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 27 1 0 0 0 0
3 27 1 0 0 0 0
4 23 1 0 0 0 0
4 27 1 0 0 0 0
5 12 1 0 0 0 0
5 19 1 0 0 0 0
5 31 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 33 1 0 0 0 0
7 17 2 0 0 0 0
7 19 1 0 0 0 0
8 18 2 0 0 0 0
9 19 2 0 0 0 0
9 26 1 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
11 14 1 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
13 28 1 0 0 0 0
14 15 2 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
16 17 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 22 1 0 0 0 0
18 32 1 0 0 0 0
20 24 1 0 0 0 0
20 34 1 0 0 0 0
21 25 2 0 0 0 0
21 35 1 0 0 0 0
22 26 2 0 0 0 0
22 36 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 37 1 0 0 0 0
25 38 1 0 0 0 0
26 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]-1H-indazol-5-amine
4.2 InChl
InChI=1S/C18H12F3N5O/c19-18(20,21)27-14-4-1-11(2-5-14)15-7-8-22-17(25-15)24-13-3-6-16-12(9-13)10-23-26-16/h1-10H,(H,23,26)(H,22,24,25)
4.3 InChlKey
QTYGEBIJNWMVCW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=NC(=NC=C2)NC3=CC4=C(C=C3)NN=C4)OC(F)(F)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
