3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 47 0 0 0 0 0 0 0999 V2000
-3.6652 0.9697 -2.6222 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.8906 0.3647 2.8000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.5960 1.0600 0.2244 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5052 -3.7609 -0.2789 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4110 -2.7805 -0.1269 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9494 3.3555 0.4853 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3241 -1.1550 -0.0789 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2769 -1.9550 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6600 -1.6832 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2814 -0.4006 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2054 -3.3320 -0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6717 1.8682 -0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4823 2.0617 0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0599 0.6126 -0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0898 -1.2065 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1323 -1.8795 -0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0959 -0.1793 1.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0024 -4.0224 -0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7129 1.0579 1.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1755 -3.2635 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6697 3.0899 -1.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4635 3.9848 -0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4854 0.2257 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8915 0.7078 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5013 1.0683 -1.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6006 0.8009 1.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8206 1.5217 -1.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9199 1.2543 1.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5299 1.6146 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4302 0.4458 -1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1929 -0.1428 0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2641 -0.9671 2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8417 -4.7090 -0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0337 -5.0973 -0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3458 1.2297 2.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1312 -3.7757 -0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1439 3.2936 -2.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5623 3.7787 1.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7257 5.0121 -0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1752 -1.7050 -0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3109 1.8064 -2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4871 1.3325 2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5570 1.9674 0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 26 1 0 0 0 0
3 23 2 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 33 1 0 0 0 0
5 9 2 0 0 0 0
6 13 1 0 0 0 0
6 22 1 0 0 0 0
6 38 1 0 0 0 0
7 16 1 0 0 0 0
7 23 1 0 0 0 0
7 40 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
10 14 2 0 0 0 0
10 17 1 0 0 0 0
11 18 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
12 21 1 0 0 0 0
13 19 1 0 0 0 0
14 30 1 0 0 0 0
15 16 2 0 0 0 0
15 31 1 0 0 0 0
16 20 1 0 0 0 0
17 19 2 0 0 0 0
17 32 1 0 0 0 0
18 20 2 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
21 22 2 0 0 0 0
21 37 1 0 0 0 0
22 39 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
26 28 2 0 0 0 0
27 29 2 0 0 0 0
27 41 1 0 0 0 0
28 29 1 0 0 0 0
28 42 1 0 0 0 0
29 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,6-dichloro-N-[3-(1H-indol-5-yl)-1H-indazol-5-yl]benzamide
4.2 InChl
InChI=1S/C22H14Cl2N4O/c23-16-2-1-3-17(24)20(16)22(29)26-14-5-7-19-15(11-14)21(28-27-19)13-4-6-18-12(10-13)8-9-25-18/h1-11,25H,(H,26,29)(H,27,28)
4.3 InChlKey
AZPDJGLJPDRCDQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C(=C1)Cl)C(=O)NC2=CC3=C(C=C2)NN=C3C4=CC5=C(C=C4)NC=C5)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
