3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 0 0 0 0 0 0999 V2000
6.1692 3.5695 -1.5197 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-8.6572 -0.4321 0.1717 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.9886 0.5076 2.0085 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.4136 1.7269 0.2588 F 0 0 0 0 0 0 0 0 0 0 0 0
5.8577 -1.0231 1.9592 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6926 -0.8424 -0.2794 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7538 1.1900 1.6385 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2599 -2.0835 0.2916 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5624 1.3703 0.6409 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6980 -1.2794 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8382 -1.8648 -0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3067 0.0032 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3544 -1.5736 -0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0221 0.1319 1.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0547 -1.8879 1.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3391 1.0852 -0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7323 -0.5752 -1.5445 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5808 -2.2927 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3101 -1.1050 -0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3785 0.1700 -1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3749 -0.3302 -1.3691 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8215 0.2379 -0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0824 2.2071 -0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7495 2.2014 0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7378 -0.7147 -1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2801 1.2513 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0659 -0.6260 -0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4241 0.4261 0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8414 0.5522 0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9718 -2.9550 -0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1634 -1.5191 -1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8103 -2.8581 1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2662 -1.2082 2.8647 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8019 1.0453 -1.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2944 0.0175 -2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0083 -3.0854 0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3462 -0.0297 -2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9207 1.1539 -0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0776 0.4536 -1.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1783 -1.4174 0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3375 3.0623 1.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4277 -1.5290 -1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6142 2.0236 0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7823 -1.3679 -0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 29 1 0 0 0 0
3 29 1 0 0 0 0
4 29 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 33 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
6 40 1 0 0 0 0
7 14 1 0 0 0 0
7 24 2 0 0 0 0
8 18 1 0 0 0 0
8 19 2 0 0 0 0
9 26 1 0 0 0 0
9 28 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
13 18 2 0 0 0 0
15 32 1 0 0 0 0
16 23 2 0 0 0 0
16 34 1 0 0 0 0
17 21 2 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
22 25 1 0 0 0 0
22 26 2 0 0 0 0
23 24 1 0 0 0 0
24 41 1 0 0 0 0
25 27 2 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
27 28 1 0 0 0 0
27 44 1 0 0 0 0
28 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]pyridin-2-amine
4.2 InChl
InChI=1S/C20H15ClF3N5/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29)
4.3 InChlKey
JGWRKYUXBBNENE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=NC=C1CC2=CNC3=C2C=C(C=N3)Cl)NCC4=CN=C(C=C4)C(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
