3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 68 0 0 0 0 0 0 0999 V2000
-5.5923 -2.2569 1.8751 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.2187 -3.9327 1.7809 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.6052 -3.5738 0.1447 F 0 0 0 0 0 0 0 0 0 0 0 0
0.9484 -0.1582 -1.2127 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4394 -0.2555 -1.2360 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9039 0.7192 -0.5767 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4923 2.9729 0.2928 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0955 -1.8116 0.0780 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2107 -1.7258 -0.0219 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3396 1.1320 0.6355 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2386 2.4802 1.2547 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2590 2.5362 2.5136 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1728 1.0562 -1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9277 1.1379 0.8302 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4683 2.5552 -1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2225 2.6372 0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6256 -0.7114 -0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7724 4.4030 0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1670 -1.0173 -0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1190 4.7484 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7675 -2.0776 0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2095 -0.2219 -1.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4105 -2.3426 0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8525 -0.4868 -0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7746 -2.9422 1.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4530 -1.5472 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0199 -1.1284 -0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5399 -1.3516 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6087 -2.0686 0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7814 -0.2661 -1.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9190 -1.7003 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0917 0.1023 -1.4768 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1606 -0.6149 -0.9394 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0585 0.6642 -0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3546 1.0515 -0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8992 1.9709 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9815 2.0241 1.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0019 0.4793 -0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1186 0.8027 -2.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9580 0.9491 1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6811 0.5723 1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4403 2.7120 -1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7218 3.1266 -1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3927 3.2114 0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2754 2.8945 2.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8445 -1.0538 -1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3044 -1.2745 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9876 5.0103 -0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8061 4.6793 1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0964 4.7368 -1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9082 4.0727 0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4054 5.7638 0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4970 0.6010 -1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0910 -3.1673 1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1745 0.1718 -1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1180 -2.6000 0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1165 -2.5266 0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4344 -2.9166 0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0102 0.3383 -1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7468 -2.2641 0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2737 0.9483 -2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9128 0.6632 -1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9123 2.3348 0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3116 2.2232 2.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6983 3.2082 3.1274 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 27 2 0 0 0 0
5 33 1 0 0 0 0
5 34 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 18 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
8 56 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 57 1 0 0 0 0
10 34 2 0 0 0 0
10 37 1 0 0 0 0
11 36 1 0 0 0 0
11 37 2 0 0 0 0
12 37 1 0 0 0 0
12 64 1 0 0 0 0
12 65 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 23 1 0 0 0 0
21 25 1 0 0 0 0
22 24 2 0 0 0 0
22 53 1 0 0 0 0
23 26 2 0 0 0 0
23 54 1 0 0 0 0
24 26 1 0 0 0 0
24 55 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 58 1 0 0 0 0
30 32 2 0 0 0 0
30 59 1 0 0 0 0
31 33 2 0 0 0 0
31 60 1 0 0 0 0
32 33 1 0 0 0 0
32 61 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 62 1 0 0 0 0
36 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
4.2 InChl
InChI=1S/C25H28F3N7O2/c1-2-34-11-13-35(14-12-34)16-17-3-4-19(15-21(17)25(26,27)28)32-24(36)31-18-5-7-20(8-6-18)37-22-9-10-30-23(29)33-22/h3-10,15H,2,11-14,16H2,1H3,(H2,29,30,33)(H2,31,32,36)
4.3 InChlKey
VQQRBBFRJRBWPF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)OC4=NC(=NC=C4)N)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
