3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
-10.6887 -0.7972 -0.3758 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.7822 -1.4719 1.2809 F 0 0 0 0 0 0 0 0 0 0 0 0
9.7334 -0.6001 0.8244 F 0 0 0 0 0 0 0 0 0 0 0 0
8.7535 -1.8635 -0.6654 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.1537 -0.6618 -1.8905 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5443 1.9859 0.8359 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9253 0.2266 -0.2442 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4442 0.8612 0.0550 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3854 0.5584 -0.1917 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8627 -0.3309 0.6016 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8469 0.6176 -0.2792 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2672 1.4335 -1.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2085 -0.3846 0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7233 1.7457 -0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6620 -0.1323 0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6533 0.5383 1.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9498 -0.6511 -1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7822 0.4746 -0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1297 0.8307 0.8092 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5512 1.6355 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4055 -0.7696 -0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9435 1.5522 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7977 -0.8530 -0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5667 0.3079 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2537 -0.4422 0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8308 -1.6980 0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0481 0.7036 0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2022 -1.8077 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4194 0.5940 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5361 -0.9402 0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9964 -0.6617 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2459 1.4677 -0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2614 0.7688 -1.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2111 2.3717 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3012 -0.8253 1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2489 -1.1457 -0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2294 2.0867 -1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7557 2.5630 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6975 0.4815 1.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1216 -1.0968 1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5359 -0.4313 1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3006 1.2942 1.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9488 -1.5595 -0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1591 -0.7385 -1.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1003 2.6197 -0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8234 -1.6835 -0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1741 -1.4966 -2.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3575 -1.2143 0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5378 2.4595 -0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2420 -1.8371 -0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2230 -2.5987 0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6745 1.7086 0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6382 -2.7926 -0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0272 1.4948 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 30 1 0 0 0 0
3 30 1 0 0 0 0
4 30 1 0 0 0 0
5 17 1 0 0 0 0
5 47 1 0 0 0 0
6 19 2 0 0 0 0
7 24 1 0 0 0 0
7 30 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 18 1 0 0 0 0
10 19 1 0 0 0 0
10 25 1 0 0 0 0
10 48 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 19 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
20 22 1 0 0 0 0
20 45 1 0 0 0 0
21 23 2 0 0 0 0
21 46 1 0 0 0 0
22 24 2 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
23 50 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 51 1 0 0 0 0
27 29 2 0 0 0 0
27 52 1 0 0 0 0
28 31 2 0 0 0 0
28 53 1 0 0 0 0
29 31 1 0 0 0 0
29 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-chlorophenyl)-4-hydroxy-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]butanamide
4.2 InChl
InChI=1S/C21H23ClF3N3O3/c22-15-1-3-16(4-2-15)26-20(30)13-18(14-29)28-11-9-27(10-12-28)17-5-7-19(8-6-17)31-21(23,24)25/h1-8,18,29H,9-14H2,(H,26,30)
4.3 InChlKey
QYSQXVAEFPWMEM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1C2=CC=C(C=C2)OC(F)(F)F)C(CC(=O)NC3=CC=C(C=C3)Cl)CO
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
