3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 0 0 0 0 0 0999 V2000
-9.1256 -0.3017 -0.0400 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8.6517 -1.5982 0.6004 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.7397 -1.5973 -0.8505 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8115 1.9170 1.3174 O 0 5 0 0 0 0 0 0 0 0 0 0
3.1397 0.2793 -1.7405 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4312 0.7683 0.6707 N 0 3 0 0 0 0 0 0 0 0 0 0
-3.0873 -0.4036 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9068 0.7896 -0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0051 -0.4418 1.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4315 0.7917 -0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5312 -0.4862 1.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0710 0.6943 0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6178 -0.3773 -0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7052 1.9294 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2352 1.8693 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3228 -1.4404 0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3036 0.7094 -0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7174 -1.4167 0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6981 0.7330 -0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7599 0.7162 -0.7739 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4051 -0.3301 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0682 0.0977 -0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0223 0.8836 0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2685 -1.2348 -0.6868 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2442 0.3053 0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4905 -1.8130 -0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4783 -1.0430 0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5439 1.7083 -1.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4705 -0.0825 -1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6627 -0.3908 2.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5659 -1.3224 0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7847 1.7370 -0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7009 0.7881 -1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9391 0.3399 1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8467 -1.4177 1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3477 -0.2287 0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3550 0.6069 1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3860 2.0744 -0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4025 2.8300 0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0998 -1.5250 -1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5827 1.7656 1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6377 2.8009 -0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8075 -2.3006 0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8064 1.5578 -1.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2553 -2.2531 0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2214 1.5852 -1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8711 1.9383 0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5063 -1.8469 -1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0152 0.9053 1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6727 -2.8631 -0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 27 1 0 0 0 0
3 7 1 0 0 0 0
3 40 1 0 0 0 0
4 6 1 0 0 0 0
5 20 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 20 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
17 19 2 0 0 0 0
17 44 1 0 0 0 0
18 21 2 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 47 1 0 0 0 0
24 26 2 0 0 0 0
24 48 1 0 0 0 0
25 27 2 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
26 50 1 0 0 0 0
M CHG 2 4 -1 6 1
4. 国际命名与标识
4.1 IUPAC Name
4-[4-(4-chlorophenyl)-4-hydroxy-1-oxidopiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one
4.2 InChl
InChI=1S/C21H23ClFNO3/c22-18-7-5-17(6-8-18)21(26)11-14-24(27,15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
4.3 InChlKey
LDKZFGVWYVWUSG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C[N+](CCC1(C2=CC=C(C=C2)Cl)O)(CCCC(=O)C3=CC=C(C=C3)F)[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
