3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 69 0 0 0 0 0 0 0999 V2000
2.5609 1.4475 0.4354 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.3309 -3.3774 -2.0562 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2403 1.9586 0.2930 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7238 -1.9339 -0.2592 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 -3.5645 0.3908 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3225 -1.3796 0.2698 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7422 -3.2253 0.8901 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0173 0.5358 0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4579 -0.2556 -0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5364 0.2751 0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6451 2.2711 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8846 2.7586 1.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7031 3.7778 0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5440 4.0987 1.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1386 -1.7419 -0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2638 -1.2226 0.9409 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9460 -2.7816 -1.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5409 -2.9838 -0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1973 -4.0174 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5583 -2.1418 -1.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1378 -4.2101 0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7766 -2.3347 -0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1248 -3.3688 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5642 -2.6817 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3874 -0.5628 0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1214 0.8246 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3399 3.0737 -0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0025 3.0277 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9693 1.7913 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6440 -0.9967 0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8567 4.3076 -0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1790 4.1697 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7637 -2.3517 1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0425 5.4424 -1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7179 5.3718 -0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6109 0.1831 1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9452 0.1283 -1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5354 -0.1656 -0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2298 0.7491 1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9060 0.6881 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9595 2.0190 -0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3164 1.7757 0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8047 2.8910 1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2954 2.3372 2.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5667 4.3064 -0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6641 4.0888 0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8888 4.5841 2.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8428 4.7794 0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7235 -2.1780 0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4062 -2.2773 -1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1997 -1.3827 1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8081 -1.6411 1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9589 -4.6779 0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8191 -1.3387 -1.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3959 -5.0192 1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5147 -1.6847 -1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6880 -4.4997 0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0040 1.6049 -0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4951 -0.3375 0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8925 4.3785 -1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1410 4.1238 0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7125 -2.7856 1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4506 6.3834 -1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0923 6.2593 -0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 28 1 0 0 0 0
2 17 2 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
5 57 1 0 0 0 0
6 24 1 0 0 0 0
6 25 2 0 0 0 0
7 24 2 0 0 0 0
7 33 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 36 1 0 0 0 0
9 15 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 16 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 13 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 14 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 14 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 53 1 0 0 0 0
20 22 2 0 0 0 0
20 54 1 0 0 0 0
21 23 2 0 0 0 0
21 55 1 0 0 0 0
22 23 1 0 0 0 0
22 56 1 0 0 0 0
25 26 1 0 0 0 0
25 30 1 0 0 0 0
26 29 2 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 31 2 0 0 0 0
28 32 2 0 0 0 0
29 58 1 0 0 0 0
30 33 2 0 0 0 0
30 59 1 0 0 0 0
31 34 1 0 0 0 0
31 60 1 0 0 0 0
32 35 1 0 0 0 0
32 61 1 0 0 0 0
33 62 1 0 0 0 0
34 35 2 0 0 0 0
34 63 1 0 0 0 0
35 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-[[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
4.2 InChl
InChI=1S/C28H29N5OS/c34-27(33-17-12-23(13-18-33)32-15-3-4-16-32)20-7-9-22(10-8-20)30-28-29-14-11-24(31-28)26-19-21-5-1-2-6-25(21)35-26/h1-2,5-11,14,19,23H,3-4,12-13,15-18H2,(H,29,30,31)
4.3 InChlKey
BWZJBXAPRCVCKQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(C1)C2CCN(CC2)C(=O)C3=CC=C(C=C3)NC4=NC=CC(=N4)C5=CC6=CC=CC=C6S5
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
