3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 52 0 0 0 0 0 0 0999 V2000
3.2383 2.4771 -0.1101 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.5887 -1.1017 0.2292 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0870 1.0483 -0.4250 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9219 -0.8018 -0.0656 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4699 -1.1458 -0.2981 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7098 0.8742 0.2329 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9645 -2.0050 0.0463 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9840 1.4942 0.0769 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1384 -0.9117 0.1254 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0319 -0.9187 -0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8518 -0.2222 -1.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7861 -0.8356 1.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2587 -0.8126 -1.3741 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1900 -1.4284 1.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3747 -0.3600 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3207 -0.8158 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5861 -0.3667 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0594 0.3664 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0853 0.8894 0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4412 0.2367 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9493 -0.6444 -0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7757 1.7557 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9833 1.9428 0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8286 0.4157 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3149 -1.9795 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3564 1.6871 0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9799 2.4261 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2625 0.1871 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9758 -1.4511 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0501 -1.9816 -0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9136 0.8524 -1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3457 -0.3191 -2.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2312 -1.3657 1.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8598 0.2123 1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8321 -0.2256 -2.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2111 -1.8419 -1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1321 -2.5117 0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7177 -1.2646 1.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4625 -2.1264 -0.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2867 -1.6384 -0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6260 2.9339 0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9721 1.7025 0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8002 -2.9488 0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0505 2.5028 0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2148 3.4815 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0743 -2.5027 0.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3542 -1.3217 -0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5482 -0.8417 0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 28 1 0 0 0 0
2 29 1 0 0 0 0
3 28 2 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
4 16 1 0 0 0 0
5 15 1 0 0 0 0
5 17 1 0 0 0 0
5 39 1 0 0 0 0
6 15 2 0 0 0 0
6 19 1 0 0 0 0
7 16 2 0 0 0 0
7 25 1 0 0 0 0
8 20 1 0 0 0 0
8 27 1 0 0 0 0
8 42 1 0 0 0 0
9 20 1 0 0 0 0
9 25 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
21 24 2 0 0 0 0
21 40 1 0 0 0 0
22 27 2 0 0 0 0
23 26 2 0 0 0 0
23 41 1 0 0 0 0
24 26 1 0 0 0 0
24 28 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-3H-benzimidazole-5-carboxylate
4.2 InChl
InChI=1S/C20H19ClN6O2/c1-29-20(28)12-2-3-14-15(8-12)26-17(25-14)11-4-6-27(7-5-11)19-16-13(21)9-22-18(16)23-10-24-19/h2-3,8-11H,4-7H2,1H3,(H,25,26)(H,22,23,24)
4.3 InChlKey
MGRJCGXCUUCOQG-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)C1=CC2=C(C=C1)N=C(N2)C3CCN(CC3)C4=NC=NC5=C4C(=CN5)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
