3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 74 0 0 0 0 0 0 0999 V2000
2.6895 2.6942 0.7652 F 0 0 0 0 0 0 0 0 0 0 0 0
4.1708 1.9321 2.1626 F 0 0 0 0 0 0 0 0 0 0 0 0
4.5980 1.9493 0.0364 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.9350 -0.2365 -0.4672 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0338 -0.3413 0.0699 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3184 -0.5664 -1.6874 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9720 -2.3383 0.5754 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0592 -4.3543 0.9006 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5369 -1.4634 -0.8721 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6660 0.6716 -0.4410 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7110 0.3967 -1.6862 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4140 4.8102 -0.0061 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3423 0.2067 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2001 -1.4969 -0.8201 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1533 0.5882 -0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0099 -1.1148 -2.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2622 -0.7065 1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7898 -0.8071 0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0886 -0.1997 -2.8743 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0078 0.3384 0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2091 -2.0690 0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6452 0.2219 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8465 -2.1856 0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0646 -1.0401 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6070 1.7003 0.9414 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3565 -1.1625 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3317 -2.7199 0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2610 -1.8918 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5889 -2.2935 -0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7775 -3.9301 0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9338 -3.5228 0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3450 -4.0096 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6437 -0.0628 -1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7978 2.0059 -0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7520 2.7968 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8435 2.6021 -1.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7799 1.7395 -1.7979 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0828 2.3537 1.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3834 4.0212 -0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0795 3.1376 1.7071 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7856 4.3465 1.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2065 1.1093 1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9083 -0.5144 1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6974 -2.3273 -0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2276 -1.8633 -1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1366 0.9478 -0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6585 1.4186 -1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4415 -0.3936 -2.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1478 -2.0147 -2.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6310 -1.6458 1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4002 0.0273 2.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5917 0.5759 -3.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0813 0.1666 -2.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2480 -1.0747 -3.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8072 -2.9706 0.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0328 1.1135 0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4503 -3.1883 0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4108 -3.0104 1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9671 -0.9658 -0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1008 -4.6203 1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3581 -1.9412 -1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0267 -3.2950 0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4540 -4.9639 0.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6465 -4.1708 -0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9699 3.6717 -1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6404 2.1155 -2.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3252 1.4070 1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8364 4.4323 -1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5447 2.8127 2.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0112 4.9947 1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 25 1 0 0 0 0
3 25 1 0 0 0 0
4 26 2 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 19 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
7 58 1 0 0 0 0
8 30 2 0 0 0 0
8 31 1 0 0 0 0
9 29 1 0 0 0 0
9 33 1 0 0 0 0
9 61 1 0 0 0 0
10 33 1 0 0 0 0
10 34 2 0 0 0 0
11 33 2 0 0 0 0
11 37 1 0 0 0 0
12 39 1 0 0 0 0
12 41 2 0 0 0 0
13 15 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 16 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 18 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 22 1 0 0 0 0
20 25 1 0 0 0 0
21 23 2 0 0 0 0
21 55 1 0 0 0 0
22 24 2 0 0 0 0
22 56 1 0 0 0 0
23 24 1 0 0 0 0
23 57 1 0 0 0 0
24 26 1 0 0 0 0
27 28 2 0 0 0 0
27 30 1 0 0 0 0
28 29 1 0 0 0 0
28 59 1 0 0 0 0
29 31 2 0 0 0 0
30 60 1 0 0 0 0
31 32 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
35 38 1 0 0 0 0
35 39 2 0 0 0 0
36 37 2 0 0 0 0
36 65 1 0 0 0 0
37 66 1 0 0 0 0
38 40 2 0 0 0 0
38 67 1 0 0 0 0
39 68 1 0 0 0 0
40 41 1 0 0 0 0
40 69 1 0 0 0 0
41 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(4-methylpiperazin-1-yl)methyl]-N-[6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridin-3-yl]-3-(trifluoromethyl)benzamide
4.2 InChl
InChI=1S/C29H29F3N8O/c1-19-26(38-28-34-9-7-25(37-28)21-4-3-8-33-16-21)15-23(17-35-19)36-27(41)20-5-6-22(24(14-20)29(30,31)32)18-40-12-10-39(2)11-13-40/h3-9,14-17H,10-13,18H2,1-2H3,(H,36,41)(H,34,37,38)
4.3 InChlKey
BJCJYEYYYGBROF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=N1)NC(=O)C2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)NC4=NC=CC(=N4)C5=CN=CC=C5
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
