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
2.0431 2.6288 0.2103 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2700 0.1169 -0.1261 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6941 -0.4250 -0.5427 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8201 -1.6166 0.6193 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6572 -1.0770 -0.1985 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8142 0.1736 -0.2450 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8488 2.4463 0.0808 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6641 0.1769 -0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8499 0.6280 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4287 0.7470 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8019 -0.7799 0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4120 1.1705 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0097 -0.7858 -0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5955 0.1954 0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4137 -0.8954 0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4481 0.3303 -0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1499 1.3840 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5861 1.1560 0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2837 1.3044 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6795 1.3984 -0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6377 -0.7583 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0019 -1.0033 0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7187 -1.8942 -0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9555 0.0663 0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0662 -2.0014 -0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6771 -1.0374 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2973 -1.6483 0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9623 -1.7794 0.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0538 -0.9292 -1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7006 2.0491 1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7444 2.0965 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1522 2.2658 -1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7129 -2.5249 1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3443 -1.5735 -0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2439 -2.6451 -1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4441 0.8104 1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1856 3.2162 0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7742 2.7119 0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6456 -2.8506 -0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7263 -1.1424 0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1261 -1.0080 0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4086 -1.8389 1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3819 -2.6004 0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
3 10 1 0 0 0 0
3 13 1 0 0 0 0
3 29 1 0 0 0 0
4 11 1 0 0 0 0
4 22 1 0 0 0 0
4 33 1 0 0 0 0
5 21 2 0 0 0 0
6 16 1 0 0 0 0
6 22 2 0 0 0 0
7 12 1 0 0 0 0
7 37 1 0 0 0 0
7 38 1 0 0 0 0
8 15 2 0 0 0 0
8 19 1 0 0 0 0
9 12 2 0 0 0 0
9 17 1 0 0 0 0
9 21 1 0 0 0 0
10 17 1 0 0 0 0
10 18 2 0 0 0 0
11 15 1 0 0 0 0
11 16 2 0 0 0 0
13 14 1 0 0 0 0
13 23 2 0 0 0 0
14 18 1 0 0 0 0
14 24 2 0 0 0 0
15 28 1 0 0 0 0
16 20 1 0 0 0 0
18 30 1 0 0 0 0
19 20 2 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
21 34 1 0 0 0 0
22 27 1 0 0 0 0
23 25 1 0 0 0 0
23 35 1 0 0 0 0
24 26 1 0 0 0 0
24 36 1 0 0 0 0
25 26 2 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(1H-indol-2-yl)methanone
4.2 InChl
InChI=1S/C20H16N6O/c1-11-23-16-7-6-13(9-17(16)24-11)26-20(21)14(10-22-26)19(27)18-8-12-4-2-3-5-15(12)25-18/h2-10,25H,21H2,1H3,(H,23,24)
4.3 InChlKey
BEMNJULZEQTDJY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC2=C(N1)C=C(C=C2)N3C(=C(C=N3)C(=O)C4=CC5=CC=CC=C5N4)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
