3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
1.6246 4.9026 -0.1871 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.3017 -1.8571 -0.1168 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3727 0.3262 -1.5001 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2213 0.3613 0.7554 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6671 -3.1817 -0.3814 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3480 -0.6677 0.3573 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9253 -1.4793 -0.8952 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8087 -0.9861 0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2557 -2.9711 -0.7023 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0394 -2.4899 0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4314 -1.3243 -1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1531 0.8325 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7840 1.5936 1.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3453 1.4373 -1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6053 2.9704 1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1668 2.8141 -1.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5349 -1.3062 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7968 3.5808 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2750 -0.7777 -0.9169 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0193 -1.2903 1.4496 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5073 -0.2365 -0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9918 -0.2163 0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2707 -0.7364 1.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4569 0.7018 -0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7213 -1.0027 1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4903 -1.1515 -1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0714 -0.5029 1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4891 -0.5724 -0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6424 -3.4211 0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0254 -3.5214 -1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0979 -2.6807 1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4742 -2.8977 1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1824 -1.8891 -2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2029 -0.2686 -1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2382 -2.8258 -1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6332 1.1301 2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6602 0.8875 -1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3172 3.5675 2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3214 3.2909 -2.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9443 -0.7968 -1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4236 -1.7079 2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6557 -0.7182 2.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3694 0.1957 -0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6078 1.7849 -0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 11 1 0 0 0 0
2 17 1 0 0 0 0
3 21 1 0 0 0 0
3 24 1 0 0 0 0
4 22 1 0 0 0 0
4 24 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 35 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
14 16 2 0 0 0 0
14 37 1 0 0 0 0
15 18 2 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
19 21 1 0 0 0 0
19 40 1 0 0 0 0
20 23 2 0 0 0 0
20 41 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
4.2 InChl
InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
4.3 InChlKey
AHOUBRCZNHFOSL-YOEHRIQHSA-N
4.4 Canonical SMILES
C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4
4.5 lsomeric SMILES
C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4
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
