3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-5.0722 -1.3949 -4.0796 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.5731 -0.3472 -0.9133 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.3624 -4.6234 0.6265 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.5514 -2.9397 1.5029 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9999 0.1609 3.2550 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1652 -0.1640 0.9878 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4455 1.3795 2.9130 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6777 1.1558 -0.0797 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6839 0.5812 -1.1526 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8058 2.7266 -1.5174 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4647 -0.8158 1.0522 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2718 -0.5525 -0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2810 -2.3155 1.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1964 0.8933 1.9043 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6687 1.6849 1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5160 0.2864 2.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5642 1.0533 0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7263 2.0898 0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7159 1.8747 2.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8440 -1.0398 -1.4092 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4552 0.1804 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7491 3.3484 -0.4323 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5997 -0.7942 -2.5556 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2109 0.4260 -1.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7832 -0.0612 -2.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6725 1.5350 -0.9043 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8224 3.6133 -1.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7017 4.3760 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8804 -0.7374 -0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1618 -1.2756 -0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7632 -1.5212 -0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3244 -2.5864 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9257 -2.8321 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2064 -3.3646 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0019 -0.3924 1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7256 -0.0845 0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7366 -2.8280 0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7176 -2.4588 2.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9028 0.7701 -0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6864 1.3843 3.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4662 2.3162 3.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9193 -1.6070 -1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8034 0.5678 0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1323 0.9967 -1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3823 0.1380 -3.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9364 4.5712 -1.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2803 4.0108 -0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6612 4.6500 0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9023 5.2937 -0.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3858 -3.8787 1.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4712 0.9706 -1.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7465 -1.1721 -0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3152 -3.0169 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0557 -3.4423 0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 30 1 0 0 0 0
3 34 1 0 0 0 0
4 13 1 0 0 0 0
4 50 1 0 0 0 0
5 16 2 0 0 0 0
6 11 1 0 0 0 0
6 16 1 0 0 0 0
6 36 1 0 0 0 0
7 14 1 0 0 0 0
7 19 1 0 0 0 0
7 40 1 0 0 0 0
8 18 2 0 0 0 0
8 26 1 0 0 0 0
9 26 1 0 0 0 0
9 29 1 0 0 0 0
9 51 1 0 0 0 0
10 26 2 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
12 20 2 0 0 0 0
12 21 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 19 2 0 0 0 0
17 39 1 0 0 0 0
18 22 1 0 0 0 0
19 41 1 0 0 0 0
20 23 1 0 0 0 0
20 42 1 0 0 0 0
21 24 2 0 0 0 0
21 43 1 0 0 0 0
22 27 2 0 0 0 0
22 28 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
31 33 2 0 0 0 0
31 52 1 0 0 0 0
32 34 2 0 0 0 0
32 53 1 0 0 0 0
33 34 1 0 0 0 0
33 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
4.2 InChl
InChI=1S/C24H20Cl2FN5O2/c1-13-10-29-24(31-19-6-5-17(27)9-18(19)26)32-22(13)15-8-20(28-11-15)23(34)30-21(12-33)14-3-2-4-16(25)7-14/h2-11,21,28,33H,12H2,1H3,(H,30,34)(H,29,31,32)/t21-/m1/s1
4.3 InChlKey
WUTVMXLIGHTZJC-OAQYLSRUSA-N
4.4 Canonical SMILES
CC1=CN=C(N=C1C2=CNC(=C2)C(=O)NC(CO)C3=CC(=CC=C3)Cl)NC4=C(C=C(C=C4)F)Cl
4.5 lsomeric SMILES
CC1=CN=C(N=C1C2=CNC(=C2)C(=O)N[C@H](CO)C3=CC(=CC=C3)Cl)NC4=C(C=C(C=C4)F)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
