3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 0 0 0 0 0 0999 V2000
3.2285 -5.5689 0.1795 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.9974 4.2057 0.1866 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.2205 2.4999 -0.7070 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0964 0.0797 -0.4966 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1439 0.2697 -0.0067 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6691 0.5198 0.4518 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.8323 0.9276 -0.0647 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3400 -0.8930 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1105 -0.2834 0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9109 -0.3606 -1.5714 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6200 -0.4807 0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4276 -0.5554 -1.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1549 -0.6954 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5477 -0.0657 -0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1328 -1.7188 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2394 0.6271 0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8017 0.5151 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3752 -1.0862 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3976 -0.6464 0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0849 -3.1266 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8604 -0.3095 0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5770 -1.7937 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1207 1.2680 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5306 1.4445 -0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2790 -3.8473 0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5047 -3.1891 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8068 2.5043 0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3890 1.0065 -0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7820 3.5005 0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3641 2.0026 -0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0606 3.2497 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5370 -1.9740 -0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8923 0.7898 1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7791 -0.7435 1.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4383 -0.8749 -2.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6786 0.7066 -1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0515 0.0291 1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8675 -1.5472 0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6591 -1.6279 -1.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7854 -0.1075 -2.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8359 -1.1247 -0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8937 0.3876 -1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9943 0.2083 1.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9780 1.6920 0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3970 1.5154 -0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1888 -0.8187 1.9803 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0836 -1.5191 0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1320 -3.6455 -0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3760 -1.0747 0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4048 -0.1407 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5469 -1.3427 0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6567 1.3977 -0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4267 -3.7559 0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8310 2.7301 1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6475 0.1174 -1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5483 4.4699 1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3510 1.8190 -0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 31 1 0 0 0 0
3 24 2 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
5 23 1 0 0 0 0
6 16 1 0 0 0 0
6 19 1 0 0 0 0
6 24 1 0 0 0 0
7 21 1 0 0 0 0
7 24 1 0 0 0 0
7 52 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 17 2 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 18 2 0 0 0 0
15 20 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
18 22 1 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 25 2 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 26 2 0 0 0 0
22 51 1 0 0 0 0
23 27 2 0 0 0 0
23 28 1 0 0 0 0
25 26 1 0 0 0 0
26 53 1 0 0 0 0
27 29 1 0 0 0 0
27 54 1 0 0 0 0
28 30 2 0 0 0 0
28 55 1 0 0 0 0
29 31 2 0 0 0 0
29 56 1 0 0 0 0
30 31 1 0 0 0 0
30 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-[4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]imidazolidin-2-one
4.2 InChl
InChI=1S/C24H26ClFN4O/c25-18-1-6-23-21(15-18)22(16-30(23)20-4-2-19(26)3-5-20)17-7-10-28(11-8-17)13-14-29-12-9-27-24(29)31/h1-6,15-17H,7-14H2,(H,27,31)
4.3 InChlKey
GZKLJWGUPQBVJQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1C2=CN(C3=C2C=C(C=C3)Cl)C4=CC=C(C=C4)F)CCN5CCNC5=O
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
