3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 65 0 0 0 0 0 0 0999 V2000
0.8827 -3.5011 -1.0487 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.2280 2.0251 -0.4593 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7123 -0.5896 -0.3984 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9230 1.5473 0.6275 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2345 3.2928 -0.4432 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2177 -0.9496 -1.0785 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7246 -0.5492 1.0464 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2122 0.1641 0.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2395 -0.6840 -0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5511 0.0642 1.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4793 -0.4101 -1.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7448 0.3127 0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8867 -0.3786 -1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6517 2.0184 0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9309 -1.3838 -2.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5385 1.1463 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7161 1.6548 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4414 3.3907 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8864 3.0090 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0485 1.0638 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1707 3.8971 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0253 2.1461 -0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4068 -0.2041 0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8061 -0.5561 0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3505 -1.1973 0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7279 -1.8863 -0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0382 -1.3868 1.9330 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5495 -1.2283 -0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8391 -0.9742 0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2599 -2.8148 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0505 -2.3152 2.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3736 -1.6941 -2.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5986 -3.0291 1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4627 -0.2242 1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3474 -0.5321 -0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2443 -1.7440 -0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6454 -0.9393 2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5850 0.7759 2.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4269 -1.1188 -2.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4248 0.6000 -1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7659 1.3623 0.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6604 0.1370 1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6924 2.2017 0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9214 0.6412 -1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7930 -0.5197 -0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7589 -2.4061 -2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2093 -1.1548 -3.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9220 -1.3631 -2.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6945 0.1120 0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2915 4.0706 0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0286 4.9454 -0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5780 4.2158 -0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6658 -1.0273 -1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9832 -1.7264 -1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5378 -0.8357 2.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7928 -1.0743 0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2143 -2.4812 3.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9863 -2.6364 -2.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4092 -1.8619 -1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3814 -0.9544 -2.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3689 -3.7507 1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 22 2 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
4 8 1 0 0 0 0
4 14 1 0 0 0 0
4 43 1 0 0 0 0
5 19 1 0 0 0 0
5 22 1 0 0 0 0
5 52 1 0 0 0 0
6 24 1 0 0 0 0
6 28 1 0 0 0 0
6 53 1 0 0 0 0
7 24 2 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 15 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 17 1 0 0 0 0
16 49 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 21 2 0 0 0 0
18 50 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 23 2 0 0 0 0
21 51 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 30 1 0 0 0 0
26 54 1 0 0 0 0
27 31 2 0 0 0 0
27 55 1 0 0 0 0
28 29 2 0 0 0 0
28 32 1 0 0 0 0
29 56 1 0 0 0 0
30 33 2 0 0 0 0
31 33 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
33 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3Z)-5-[(1-ethylpiperidin-4-yl)amino]-3-[(3-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methylidene]-1H-indol-2-one
4.2 InChl
InChI=1S/C26H28FN5O/c1-3-32-11-9-19(10-12-32)30-20-7-8-22-21(14-20)24(26(33)31-22)23(25-28-15-16(2)29-25)17-5-4-6-18(27)13-17/h4-8,13-15,19,30H,3,9-12H2,1-2H3,(H,28,29)(H,31,33)/b24-23-
4.3 InChlKey
DMQYDVBIPXAAJA-VHXPQNKSSA-N
4.4 Canonical SMILES
CCN1CCC(CC1)NC2=CC3=C(C=C2)NC(=O)C3=C(C4=CC(=CC=C4)F)C5=NC=C(N5)C
4.5 lsomeric SMILES
CCN1CCC(CC1)NC2=CC\3=C(C=C2)NC(=O)/C3=C(/C4=CC(=CC=C4)F)\C5=NC=C(N5)C
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
