3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 77 0 0 0 0 0 0 0999 V2000
7.6865 0.4913 -0.3250 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.2520 4.4292 0.0963 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8235 -0.4740 0.0333 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7530 0.6896 0.1956 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.4584 -1.6264 -0.2623 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4324 2.7513 0.6870 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7186 0.9222 -0.0106 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7633 2.9832 0.6736 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9213 -2.6102 -2.1772 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3779 -0.4588 -0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6481 -0.5550 1.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9519 0.8191 -0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1312 -0.4956 0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4352 0.8704 -1.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5419 -0.4154 -1.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2248 -1.6644 0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0579 -0.4356 -1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7407 -1.6831 1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4584 1.2084 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9040 -1.6434 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2352 2.5745 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3915 0.3590 0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0547 3.0914 0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8984 0.8758 0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1216 2.2420 0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6995 2.1918 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5378 4.8768 -1.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9490 0.4175 -0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9506 -0.9385 -0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9939 -2.1627 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9744 -3.1957 -0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9065 -1.2464 -2.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1170 1.1242 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9615 2.4153 0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0480 -2.4920 1.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0064 -4.5470 -0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0805 -3.8394 1.7535 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0598 -4.8494 0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0833 -1.3225 -0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9638 0.2601 1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8384 -1.5000 1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3808 0.8899 -1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2797 1.7032 -0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6722 -0.4714 1.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7852 -1.4031 0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1120 0.0821 -1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1815 1.8291 -1.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3440 0.5180 -1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2522 -1.2468 -1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9104 -2.5864 0.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8006 -1.6692 1.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3674 0.4819 -0.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5517 -0.4384 -2.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0006 -2.6084 1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0298 -0.8443 1.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2476 -0.7803 0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4346 -1.6464 -1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2035 -2.5558 0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0609 3.2493 -0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5277 -0.7103 0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6880 0.1835 1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4746 3.7460 0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6890 5.9593 -1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3024 4.6594 -1.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4502 4.4070 -1.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8659 -0.6225 -2.9400 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8968 -3.1149 -3.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8144 3.0590 0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0645 -1.7162 2.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9904 -5.3340 -1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1222 -4.0993 2.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0857 -5.8894 1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 23 1 0 0 0 0
2 27 1 0 0 0 0
3 10 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
4 19 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
5 20 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
6 62 1 0 0 0 0
7 26 1 0 0 0 0
7 28 2 0 0 0 0
8 26 2 0 0 0 0
8 34 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
9 67 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 17 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 18 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 23 1 0 0 0 0
21 59 1 0 0 0 0
22 24 2 0 0 0 0
22 60 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 61 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 29 1 0 0 0 0
28 33 1 0 0 0 0
29 30 1 0 0 0 0
29 32 2 0 0 0 0
30 31 1 0 0 0 0
30 35 2 0 0 0 0
31 36 2 0 0 0 0
32 66 1 0 0 0 0
33 34 2 0 0 0 0
34 68 1 0 0 0 0
35 37 1 0 0 0 0
35 69 1 0 0 0 0
36 38 1 0 0 0 0
36 70 1 0 0 0 0
37 38 2 0 0 0 0
37 71 1 0 0 0 0
38 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-chloro-4-(1H-indol-3-yl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine
4.2 InChl
InChI=1S/C29H34ClN7O/c1-35-13-15-37(16-14-35)20-9-11-36(12-10-20)21-7-8-26(27(17-21)38-2)33-29-32-19-24(30)28(34-29)23-18-31-25-6-4-3-5-22(23)25/h3-8,17-20,31H,9-16H2,1-2H3,(H,32,33,34)
4.3 InChlKey
HRYNCLKDKCPYBF-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C2CCN(CC2)C3=CC(=C(C=C3)NC4=NC=C(C(=N4)C5=CNC6=CC=CC=C65)Cl)OC
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
