3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
-1.5869 2.5208 1.4381 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7953 -1.5136 0.1286 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1258 1.7152 -0.4649 N 0 0 2 0 0 0 0 0 0 0 0 0
4.1532 -1.4451 2.4584 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2317 0.7248 -0.5282 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2795 0.0217 -1.9041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2147 2.6927 -1.5651 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3493 1.0207 -3.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2111 2.0222 -2.9362 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1142 2.4433 0.8112 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1471 -0.3484 0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7279 3.0203 1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0450 -1.1916 0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1656 -0.5145 1.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3247 1.9241 1.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9957 -2.1613 1.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0657 -2.2464 2.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6908 1.8787 0.9395 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6814 0.4923 0.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8235 2.6119 0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8046 -0.1610 0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9468 1.9585 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9374 0.5721 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6707 -2.0908 -0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0946 -1.5254 -1.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1155 -3.2383 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9629 -2.1075 -2.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9839 -3.8204 -0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4075 -3.2548 -1.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1818 1.2652 -0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3944 -0.6109 -2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1493 -0.6457 -1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1226 3.3036 -1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3618 3.3788 -1.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2929 0.4954 -4.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3116 1.5463 -3.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3076 2.7819 -3.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2519 1.5141 -3.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3469 1.7901 1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8700 3.2389 0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7491 3.5712 2.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4310 3.7644 0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2106 -1.0953 -0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0519 0.1120 1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0797 1.2330 1.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3417 1.3754 0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1447 -2.8257 1.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0751 -2.9848 3.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8275 -0.0960 1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8363 3.6921 0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8286 2.5293 -0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8150 0.0688 -0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5185 -0.6443 -2.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5598 -3.6823 1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5151 -1.6687 -3.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5505 -4.7129 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4746 -3.7069 -2.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
2 21 1 0 0 0 0
2 24 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
4 14 1 0 0 0 0
4 17 2 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 30 1 0 0 0 0
6 8 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 9 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 12 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
12 15 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 16 2 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 17 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 49 1 0 0 0 0
20 22 2 0 0 0 0
20 50 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 53 1 0 0 0 0
26 28 2 0 0 0 0
26 54 1 0 0 0 0
27 29 2 0 0 0 0
27 55 1 0 0 0 0
28 29 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(2R)-1-[3-(3-phenoxyphenoxy)propyl]piperidin-2-yl]pyridine
4.2 InChl
InChI=1S/C25H28N2O2/c1-2-10-22(11-3-1)29-24-13-6-12-23(19-24)28-18-8-17-27-16-5-4-14-25(27)21-9-7-15-26-20-21/h1-3,6-7,9-13,15,19-20,25H,4-5,8,14,16-18H2/t25-/m1/s1
4.3 InChlKey
HTAFICSOXNYDIV-RUZDIDTESA-N
4.4 Canonical SMILES
C1CCN([C@H](C1)C2=CN=CC=C2)CCCOC3=CC(=CC=C3)OC4=CC=CC=C4
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
