3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
6.2158 3.5777 -1.4535 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-8.6643 -0.5118 0.0981 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.0899 0.3955 1.9888 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.5376 1.6515 0.2783 F 0 0 0 0 0 0 0 0 0 0 0 0
5.8737 -1.0829 1.9309 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6857 -0.7956 -0.2783 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7894 1.1279 1.6526 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2593 -2.0617 0.2603 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7046 -1.2893 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8353 -1.8447 -1.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3252 -0.0121 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3549 -1.5427 -0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0463 0.0852 1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0601 -1.9256 1.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3644 1.0879 -0.8224 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7383 -0.5236 -1.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3672 0.2368 -0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3054 -1.0628 -0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5781 -2.2762 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8088 0.3042 -0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3831 -0.2726 -1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1196 2.1950 -0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7164 -0.6476 -1.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2385 1.3175 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7911 2.1578 0.7747 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4834 0.4275 0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0537 -0.5860 -0.6401 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5758 1.3792 0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9124 0.4914 0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1597 -1.4812 -1.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9584 -2.9352 -1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8080 -2.9017 1.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2839 -1.2906 2.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8233 1.0726 -1.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3030 0.0805 -2.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3375 0.0607 -2.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9010 1.2135 -0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0010 -3.0858 0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0651 0.5274 -1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1736 -1.3828 0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3929 -1.4417 -1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5424 2.0643 0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3884 3.0065 1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7443 -1.3372 -1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9012 2.1718 1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 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 13 1 0 0 0 0
5 14 1 0 0 0 0
5 33 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
6 40 1 0 0 0 0
7 13 1 0 0 0 0
7 25 2 0 0 0 0
8 18 2 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 2 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
12 19 2 0 0 0 0
14 32 1 0 0 0 0
15 22 2 0 0 0 0
15 34 1 0 0 0 0
16 21 2 0 0 0 0
16 35 1 0 0 0 0
17 20 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 21 1 0 0 0 0
19 38 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 39 1 0 0 0 0
22 25 1 0 0 0 0
23 27 1 0 0 0 0
23 41 1 0 0 0 0
24 28 2 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
27 44 1 0 0 0 0
28 45 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-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine
4.2 InChl
InChI=1S/C21H16ClF3N4/c22-17-8-18-15(11-28-20(18)29-12-17)7-14-3-6-19(27-10-14)26-9-13-1-4-16(5-2-13)21(23,24)25/h1-6,8,10-12H,7,9H2,(H,26,27)(H,28,29)
4.3 InChlKey
MFXPJGJSKHZZGC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CNC2=NC=C(C=C2)CC3=CNC4=C3C=C(C=N4)Cl)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
