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
-6.2965 -2.3897 0.4123 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.6981 0.9916 -0.5889 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9156 -3.3526 -0.4933 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7852 -0.0174 1.9463 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0298 0.4684 1.8058 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2201 3.3695 0.0795 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6137 -0.2457 -0.1097 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1573 4.3326 0.0623 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3698 0.2462 -0.9568 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5607 -1.0937 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4416 -0.9589 1.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2484 -2.5879 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2667 -1.6886 0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4986 -0.1889 0.7426 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5270 -2.0011 -0.8718 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3581 -2.7429 -1.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2807 -3.1049 -0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1271 -1.5528 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7729 -1.7978 -0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7093 2.1787 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1508 -4.1651 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8051 0.0144 0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9049 0.9468 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9930 -2.6137 0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0190 2.3132 -0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5050 -3.9200 0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2541 3.6813 -0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8700 3.7049 0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7534 0.8816 0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5252 4.4105 -0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0927 1.0544 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9442 1.9967 0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1973 2.1225 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5969 0.3971 -1.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5377 1.3112 -1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5727 -1.5639 1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3795 -2.1355 -1.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3279 -3.4456 -1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7272 -4.2589 -0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2164 0.3380 2.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0657 -1.0202 -0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7830 -5.1877 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6089 -0.1629 0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0636 -0.6011 -0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7241 1.5645 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1795 -4.7459 0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5312 2.9909 1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8549 4.7126 0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2361 3.6692 -0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5308 1.5172 1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3310 3.7455 -0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4295 5.2111 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8264 4.8574 0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6726 2.6265 1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9074 2.8513 0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8133 -0.2590 -2.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5088 1.3918 -1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 23 2 0 0 0 0
3 12 1 0 0 0 0
3 17 1 0 0 0 0
3 39 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 40 1 0 0 0 0
5 14 2 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 28 1 0 0 0 0
7 18 1 0 0 0 0
7 23 1 0 0 0 0
7 43 1 0 0 0 0
8 27 2 0 0 0 0
9 31 1 0 0 0 0
9 34 2 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
13 36 1 0 0 0 0
14 22 1 0 0 0 0
15 16 2 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
18 19 1 0 0 0 0
18 24 2 0 0 0 0
19 41 1 0 0 0 0
20 23 1 0 0 0 0
20 25 2 0 0 0 0
21 26 2 0 0 0 0
21 42 1 0 0 0 0
22 29 2 0 0 0 0
22 44 1 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
27 30 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
29 31 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
32 54 1 0 0 0 0
33 35 2 0 0 0 0
33 55 1 0 0 0 0
34 35 1 0 0 0 0
34 56 1 0 0 0 0
35 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-fluoro-5-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]phenyl]-2,5-dimethylpyrazole-3-carboxamide
4.2 InChl
InChI=1S/C26H22FN7O/c1-16-13-25(34(2)33-16)26(35)30-24-15-19(7-10-21(24)27)29-18-6-9-20-22(31-32-23(20)14-18)11-8-17-5-3-4-12-28-17/h3-15,29H,1-2H3,(H,30,35)(H,31,32)/b11-8+
4.3 InChlKey
JXSVVZKPEDIRTN-DHZHZOJOSA-N
4.4 Canonical SMILES
CC1=NN(C(=C1)C(=O)NC2=C(C=CC(=C2)NC3=CC4=C(C=C3)C(=NN4)C=CC5=CC=CC=N5)F)C
4.5 lsomeric SMILES
CC1=NN(C(=C1)C(=O)NC2=C(C=CC(=C2)NC3=CC4=C(C=C3)C(=NN4)/C=C/C5=CC=CC=N5)F)C
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
