3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 75 0 0 0 0 0 0 0999 V2000
7.8929 1.5485 -0.7572 F 0 0 0 0 0 0 0 0 0 0 0 0
7.4843 2.7695 0.9880 F 0 0 0 0 0 0 0 0 0 0 0 0
6.5278 3.2341 -0.9085 F 0 0 0 0 0 0 0 0 0 0 0 0
-10.0898 -1.3823 -1.1693 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5063 -0.3699 -1.2300 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7697 -0.5962 0.4145 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1268 -0.7609 0.6224 N 0 0 0 0 0 0 0 0 0 0 0 0
10.0762 -2.7047 -0.2610 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.8487 0.0586 0.6763 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0119 1.2010 1.6300 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1190 1.1089 -0.4580 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8219 0.9721 0.6507 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1355 1.0659 -0.9593 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.9999 -0.8837 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5772 -2.2447 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4115 -1.3260 1.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5378 -0.7675 -0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5374 -0.6586 1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7575 -2.1643 0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4459 -1.3016 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6652 -2.8069 -0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2613 -0.1490 1.6286 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9080 0.1983 1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9410 -3.3151 -1.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4850 0.3742 0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7355 1.3143 0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8174 -0.6141 1.3784 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4724 1.6178 -0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5543 -0.3105 0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3818 0.8056 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8887 2.1975 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6997 -0.1854 -0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3622 0.1524 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6909 1.4536 1.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8979 0.4181 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1930 -0.0184 -1.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5011 0.7020 -1.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7383 1.1115 -1.8427 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3018 -0.7881 -0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3924 1.4719 -1.7747 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9558 -0.4280 -0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6263 -0.1546 -0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5825 -2.4232 -0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9239 -3.1068 0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6546 -1.5856 2.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3052 -0.8854 1.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7064 -1.1341 1.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8214 0.3965 1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8165 -2.7403 1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7285 -2.2419 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3891 -0.7278 -0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4816 -1.2435 0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3844 -3.8624 -0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4941 -2.3294 -1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7101 0.7664 2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1573 -0.8007 2.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3806 0.5020 1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6910 -4.3739 -1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9886 -3.2768 -0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8583 -2.8188 -2.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9370 -1.4872 2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3284 2.4854 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7624 -0.9877 1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0199 -0.8494 -1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0724 1.9367 -1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2838 2.1146 2.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1189 1.9004 -1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4266 1.7152 -2.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6501 -1.6702 0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0511 2.3544 -2.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3307 -1.0748 0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 31 1 0 0 0 0
3 31 1 0 0 0 0
4 17 2 0 0 0 0
5 33 1 0 0 0 0
5 36 1 0 0 0 0
6 35 2 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
7 22 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 24 1 0 0 0 0
9 17 1 0 0 0 0
9 25 1 0 0 0 0
9 57 1 0 0 0 0
10 25 1 0 0 0 0
10 34 2 0 0 0 0
11 30 1 0 0 0 0
11 35 1 0 0 0 0
11 65 1 0 0 0 0
12 33 2 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 37 1 0 0 0 0
13 67 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 42 1 0 0 0 0
15 16 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
18 20 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 21 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 23 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 32 2 0 0 0 0
26 28 1 0 0 0 0
26 31 1 0 0 0 0
27 29 2 0 0 0 0
27 61 1 0 0 0 0
28 30 2 0 0 0 0
28 62 1 0 0 0 0
29 30 1 0 0 0 0
29 63 1 0 0 0 0
32 33 1 0 0 0 0
32 64 1 0 0 0 0
34 66 1 0 0 0 0
36 38 2 0 0 0 0
36 39 1 0 0 0 0
37 40 2 0 0 0 0
37 41 1 0 0 0 0
38 40 1 0 0 0 0
38 68 1 0 0 0 0
39 41 2 0 0 0 0
39 69 1 0 0 0 0
40 70 1 0 0 0 0
41 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[6-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
4.2 InChl
InChI=1S/C28H30F3N7O3/c1-37-10-12-38(13-11-37)16-19-4-5-21(14-23(19)28(29,30)31)35-27(40)34-20-6-8-22(9-7-20)41-25-15-24(32-17-33-25)36-26(39)18-2-3-18/h4-9,14-15,17-18H,2-3,10-13,16H2,1H3,(H2,34,35,40)(H,32,33,36,39)
4.3 InChlKey
KIKOYRNAERIVSJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)OC4=NC=NC(=C4)NC(=O)C5CC5)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
