3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 80 0 0 0 0 0 0 0999 V2000
-2.2186 -1.9802 1.4159 S 0 0 0 0 0 0 0 0 0 0 0 0
4.5288 -5.6772 -0.8777 F 0 0 0 0 0 0 0 0 0 0 0 0
7.5049 0.2570 -0.3298 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6085 4.7645 -0.4460 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1248 3.6865 0.5026 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2599 2.5834 -0.1453 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6155 3.1500 -0.0688 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4678 0.9097 -0.4618 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6887 1.0486 -0.2707 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1671 -1.3754 -1.0863 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0420 -2.5709 -0.8088 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3913 -3.5060 3.7244 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2924 0.9099 -0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7451 2.5374 -0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0845 3.9548 1.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2896 1.2330 0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3976 2.4175 -1.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4152 2.7948 -1.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2600 4.2433 0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4139 3.4471 1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4786 3.6755 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8748 2.6268 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1501 1.3478 -0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0097 3.5023 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5581 1.7200 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3006 3.0914 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9622 -0.3353 -0.7571 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3262 -0.2229 -0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4019 4.0645 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3536 -1.2579 -0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1272 -1.8702 -2.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1053 -1.9922 -0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9068 -1.8169 0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2514 -3.0436 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7241 -2.8176 1.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9833 -3.7239 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1695 -5.0385 0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9948 -3.0692 -0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1095 -3.1969 2.7241 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3670 -5.6985 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1926 -3.7289 -1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3787 -5.0436 -0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8298 0.3579 -1.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6628 1.6260 0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5012 2.3497 -1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3604 4.8285 2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9809 3.1018 2.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6824 1.1755 1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3393 0.6988 0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2996 2.9096 -0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2033 2.7119 -2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1554 1.9131 -1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5276 3.6233 -1.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9930 4.3731 1.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2142 5.1841 0.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6034 4.1946 1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4619 2.4679 1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3759 0.6308 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8032 4.5454 0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0710 0.2537 -1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9725 3.7060 1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0863 4.1645 -0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0218 5.0624 0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1833 -0.8347 -1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9565 -2.0891 -1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2416 -1.4772 -3.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1138 -2.9655 -2.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0129 -1.5374 -3.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1101 -2.2779 1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6689 -2.5759 0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3621 -1.0241 1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3905 -5.5737 0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8674 -2.0436 -1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5115 -6.7229 0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9808 -3.2191 -1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
1 35 1 0 0 0 0
2 42 1 0 0 0 0
3 13 1 0 0 0 0
3 60 1 0 0 0 0
4 21 2 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 20 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
6 21 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 25 1 0 0 0 0
8 27 1 0 0 0 0
9 25 2 0 0 0 0
9 28 1 0 0 0 0
10 27 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 32 2 0 0 0 0
11 34 1 0 0 0 0
12 39 3 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 43 1 0 0 0 0
14 18 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 19 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 50 1 0 0 0 0
17 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 21 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 58 1 0 0 0 0
24 26 2 0 0 0 0
24 59 1 0 0 0 0
25 26 1 0 0 0 0
26 29 1 0 0 0 0
27 28 2 0 0 0 0
28 30 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
30 33 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 39 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
37 72 1 0 0 0 0
38 41 2 0 0 0 0
38 73 1 0 0 0 0
40 42 2 0 0 0 0
40 74 1 0 0 0 0
41 42 1 0 0 0 0
41 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[2-ethyl-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-8-methylimidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
4.2 InChl
InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3
4.3 InChlKey
REQQVBGILUTQNN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=C(N2C=C(C=C(C2=N1)C)N3CCN(CC3)CC(=O)N4CC(C4)O)N(C)C5=NC(=C(S5)C#N)C6=CC=C(C=C6)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
