3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
9.6480 -1.4427 -0.2556 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.9818 -2.3686 -0.1642 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2344 0.0019 1.2095 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1179 -1.1806 -0.6954 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4957 0.4819 0.4430 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2325 -0.2353 0.0492 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1218 -0.3224 0.9191 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7406 4.1412 0.7553 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0663 0.5127 0.1357 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9427 -0.8970 0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2706 1.0795 -0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4250 -0.9370 1.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7644 1.1048 -0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7236 -0.2045 1.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4021 1.9371 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5962 -0.5394 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8889 2.2975 -1.3405 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3394 2.8587 0.9044 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0330 -1.8490 -0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5741 0.4548 0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6419 -1.4117 0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3113 3.6082 -1.5326 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3925 -2.1521 -0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9335 0.1518 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1006 -1.3710 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2174 4.4833 -0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3427 -1.1517 -0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9169 -0.6494 0.8034 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5857 -2.0618 -1.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2641 -0.6415 0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7687 -1.3168 -0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9540 -2.0374 -1.4319 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4063 -0.3435 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1038 -0.0569 -0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7647 -1.5279 -0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4573 -1.3624 1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9884 2.1203 -0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1165 0.5222 -1.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7255 -1.9869 1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5800 -0.4641 2.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3041 1.4747 -1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9463 1.8028 0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6580 0.3237 2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4052 -1.2329 1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7082 0.4704 1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9511 1.5894 -2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0416 2.6193 1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3104 -2.6427 -0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2935 1.4788 0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7019 3.9344 -2.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7116 -3.1662 -0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6739 0.9295 0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5338 5.5165 -0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5685 -0.1304 1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9255 -2.6189 -1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3555 -2.5671 -2.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1104 -0.8708 1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8787 0.5799 0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 21 2 0 0 0 0
3 30 1 0 0 0 0
3 33 1 0 0 0 0
4 31 1 0 0 0 0
4 33 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
7 14 1 0 0 0 0
7 21 1 0 0 0 0
7 45 1 0 0 0 0
8 18 1 0 0 0 0
8 26 2 0 0 0 0
9 14 1 0 0 0 0
9 15 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 13 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 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 22 2 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
19 23 1 0 0 0 0
19 48 1 0 0 0 0
20 24 2 0 0 0 0
20 49 1 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
22 50 1 0 0 0 0
23 27 2 0 0 0 0
23 51 1 0 0 0 0
24 27 1 0 0 0 0
24 52 1 0 0 0 0
25 28 2 0 0 0 0
25 29 1 0 0 0 0
26 53 1 0 0 0 0
28 30 1 0 0 0 0
28 54 1 0 0 0 0
29 32 2 0 0 0 0
29 55 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide
4.2 InChl
InChI=1S/C25H25FN4O3/c26-20-4-6-21(7-5-20)29-10-12-30(13-11-29)22(19-2-1-9-27-15-19)16-28-25(31)18-3-8-23-24(14-18)33-17-32-23/h1-9,14-15,22H,10-13,16-17H2,(H,28,31)
4.3 InChlKey
ABTALAXWNWMKCX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1C2=CC=C(C=C2)F)C(CNC(=O)C3=CC4=C(C=C3)OCO4)C5=CN=CC=C5
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
