3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
-2.6412 -2.3763 2.6106 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.1894 3.8332 2.0935 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.1234 -1.4753 0.8896 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6110 -2.9409 -1.3585 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6433 -0.9568 -0.2015 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2744 -3.0266 -1.1901 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3241 1.4163 -0.9726 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2242 0.2313 1.0916 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0827 -0.8247 -0.2150 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4875 0.6329 -0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6148 -1.5687 -0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5286 -2.0457 -0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7048 -1.5677 0.9703 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8398 -0.9713 0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9523 -2.0375 -0.7893 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2825 -1.1240 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5610 2.0877 -0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5855 -2.7448 -0.9075 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6858 0.5207 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4921 -0.0695 -0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1827 1.4521 0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1542 1.1142 -1.3738 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3785 -1.2725 1.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2690 3.2529 0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2390 2.5604 -1.9155 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5566 2.7953 0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5280 2.4573 -1.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5620 -0.6500 1.8743 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2292 3.2979 -0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4526 -1.3099 -1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1152 -0.2472 0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4300 -2.6281 0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3815 -1.1612 1.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2476 1.3896 -0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0305 -0.2249 0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3707 -3.4101 -1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0483 -3.8346 -1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0863 0.1783 -1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7607 1.8259 -1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6535 1.0662 1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3929 0.4708 -2.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5724 3.9654 -0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1899 3.7921 0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8225 2.9146 1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4430 1.7157 -2.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6093 3.2695 -2.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1911 3.0537 -1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0517 2.8487 -2.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0350 -0.8410 2.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5269 4.3423 -0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4840 -1.9633 1.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 26 1 0 0 0 0
3 13 1 0 0 0 0
3 51 1 0 0 0 0
4 15 2 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
5 31 1 0 0 0 0
6 12 1 0 0 0 0
6 18 1 0 0 0 0
6 37 1 0 0 0 0
7 17 1 0 0 0 0
7 19 1 0 0 0 0
7 39 1 0 0 0 0
8 19 2 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 30 1 0 0 0 0
10 21 2 0 0 0 0
10 22 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 18 2 0 0 0 0
12 15 1 0 0 0 0
12 16 2 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 20 2 0 0 0 0
14 23 1 0 0 0 0
16 35 1 0 0 0 0
17 24 1 0 0 0 0
17 25 1 0 0 0 0
17 34 1 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
20 38 1 0 0 0 0
21 26 1 0 0 0 0
21 40 1 0 0 0 0
22 27 2 0 0 0 0
22 41 1 0 0 0 0
23 28 2 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 29 2 0 0 0 0
27 29 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)pyridin-4-yl]-1H-pyrrole-2-carboxamide
4.2 InChl
InChI=1S/C21H22Cl2N4O2/c1-12(2)26-20-8-16(17(23)10-25-20)14-7-18(24-9-14)21(29)27-19(11-28)13-4-3-5-15(22)6-13/h3-10,12,19,24,28H,11H2,1-2H3,(H,25,26)(H,27,29)/t19-/m1/s1
4.3 InChlKey
KSERXGMCDHOLSS-LJQANCHMSA-N
4.4 Canonical SMILES
CC(C)NC1=NC=C(C(=C1)C2=CNC(=C2)C(=O)NC(CO)C3=CC(=CC=C3)Cl)Cl
4.5 lsomeric SMILES
CC(C)NC1=NC=C(C(=C1)C2=CNC(=C2)C(=O)N[C@H](CO)C3=CC(=CC=C3)Cl)Cl
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
