3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 80 0 0 0 0 0 0 0999 V2000
0.8590 -1.1591 2.4079 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.9233 -3.4328 -2.0840 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.7554 4.9000 0.8064 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8399 -1.9388 2.2222 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5636 -5.2265 -1.8365 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2309 -3.2494 2.0822 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8355 -0.9532 -0.4203 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3187 0.3975 -0.4058 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5810 4.3393 0.1036 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6677 2.9064 -0.8806 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9511 3.0120 -1.5167 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7693 -0.2281 0.9086 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5193 1.4245 -0.6066 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8441 -1.4617 0.1778 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7768 0.5083 -0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7440 -1.4244 0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4481 0.9534 -1.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3804 -1.0432 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1300 -1.3701 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0754 1.0292 -0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2241 -2.8836 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9360 2.3676 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9758 0.3205 -1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6967 2.9972 -0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2634 0.9503 -1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4031 2.2886 -0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9812 2.4103 -0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5806 5.1829 0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1996 1.3264 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5012 0.8714 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0543 6.5502 0.8832 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1785 2.4757 -1.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7952 -1.2708 1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1439 -0.4028 1.4709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8505 7.6192 0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7783 -2.3937 0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7955 -2.3486 1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7103 -3.3559 -0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6595 -4.2730 -0.8665 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2551 -3.2659 1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3232 -4.2281 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1648 -4.8816 -3.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0097 -4.0395 3.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9060 0.9882 0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5888 0.8623 -1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7368 -2.5154 0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8410 -1.0110 1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3838 0.6154 -2.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4308 2.0491 -1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6116 -1.3312 0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2040 -1.6037 -1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3249 -0.9277 1.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9246 -1.0256 -0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6494 -3.2886 1.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2672 -3.1743 0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8960 -3.3693 -0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8192 2.8524 0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0529 -0.7159 -1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0914 0.3821 -1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3502 4.7358 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6194 3.8090 -1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4120 0.9331 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0038 6.6647 1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9767 2.9394 -1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4196 0.5069 2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8388 -0.5807 0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1790 -1.2572 2.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4545 8.6121 0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8984 7.5370 0.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1996 -1.2407 -0.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1427 -4.9427 0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0741 -5.7057 -3.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2239 -4.7416 -2.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2353 -3.9740 -3.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0123 -5.1032 2.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0643 -3.7760 3.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8263 -3.8492 3.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
1 37 1 0 0 0 0
2 38 1 0 0 0 0
3 28 2 0 0 0 0
4 33 2 0 0 0 0
5 39 1 0 0 0 0
5 42 1 0 0 0 0
6 40 1 0 0 0 0
6 43 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 19 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
8 20 1 0 0 0 0
9 24 1 0 0 0 0
9 28 1 0 0 0 0
9 60 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 61 1 0 0 0 0
11 27 1 0 0 0 0
11 32 2 0 0 0 0
12 30 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 30 2 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 36 1 0 0 0 0
14 70 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 21 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 24 1 0 0 0 0
22 57 1 0 0 0 0
23 25 2 0 0 0 0
23 58 1 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
25 59 1 0 0 0 0
27 29 2 0 0 0 0
28 31 1 0 0 0 0
29 30 1 0 0 0 0
29 62 1 0 0 0 0
31 35 2 0 0 0 0
31 63 1 0 0 0 0
32 64 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
34 67 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
37 40 1 0 0 0 0
38 39 2 0 0 0 0
39 41 1 0 0 0 0
40 41 2 0 0 0 0
41 71 1 0 0 0 0
42 72 1 0 0 0 0
42 73 1 0 0 0 0
42 74 1 0 0 0 0
43 75 1 0 0 0 0
43 76 1 0 0 0 0
43 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
4.2 InChl
InChI=1S/C29H34Cl2N8O4/c1-6-25(40)35-20-14-18(39-12-10-38(7-2)11-13-39)8-9-19(20)34-23-16-24(33-17-32-23)37(3)29(41)36-28-26(30)21(42-4)15-22(43-5)27(28)31/h6,8-9,14-17H,1,7,10-13H2,2-5H3,(H,35,40)(H,36,41)(H,32,33,34)
4.3 InChlKey
MBWRLLRCTIYXDW-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1CCN(CC1)C2=CC(=C(C=C2)NC3=CC(=NC=N3)N(C)C(=O)NC4=C(C(=CC(=C4Cl)OC)OC)Cl)NC(=O)C=C
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
