3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 0 0 0 0 0 0999 V2000
-3.7803 0.5930 0.6852 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3856 -1.7553 -1.4261 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5243 -1.2175 -0.1170 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6053 -0.6104 -0.7310 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0119 2.3634 0.7472 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6373 -1.0786 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4989 0.1187 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4029 -1.9729 -1.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8450 -0.3495 0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7550 -2.3912 -0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5636 -0.2137 0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8162 -1.0288 -0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8709 0.2319 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5736 0.1388 -0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3775 0.0425 0.9849 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4880 1.3461 -0.8302 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1145 0.4290 0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9005 -0.4149 1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6851 1.1186 -0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0700 1.1735 1.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2203 2.4187 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0418 0.9647 -0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2573 -0.5690 0.9169 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8279 0.1209 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3072 -1.1605 2.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6520 1.7025 -2.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4161 -1.6951 0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0002 0.7179 1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6740 0.7773 -0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5687 -1.4324 -2.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8173 -2.8685 -1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7029 -0.9345 1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4510 0.5199 1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3078 -2.9776 -1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6179 -3.0241 0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0146 -1.3573 -1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1847 0.6106 0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7733 -1.0440 0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2829 -0.5819 -0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7032 1.1028 -0.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4655 -0.8840 1.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8691 1.4549 -1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0775 1.7856 -1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7103 1.1508 2.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 3.3824 -0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8838 -1.2222 1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8865 -0.0061 -0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5155 -1.8310 2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8878 -0.4615 3.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0521 -1.7729 2.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9861 2.6921 -1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9332 1.8258 -2.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5115 1.1604 -2.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 17 1 0 0 0 0
2 12 2 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 36 1 0 0 0 0
5 20 2 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 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 14 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 20 1 0 0 0 0
15 41 1 0 0 0 0
16 21 2 0 0 0 0
16 42 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 23 1 0 0 0 0
18 25 1 0 0 0 0
19 22 2 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
22 24 1 0 0 0 0
22 26 1 0 0 0 0
23 24 2 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-[2-(2,5-dimethylphenoxy)ethylamino]piperidin-1-yl]-pyridin-4-ylmethanone
4.2 InChl
InChI=1S/C21H27N3O2/c1-16-3-4-17(2)20(15-16)26-14-11-23-19-7-12-24(13-8-19)21(25)18-5-9-22-10-6-18/h3-6,9-10,15,19,23H,7-8,11-14H2,1-2H3
4.3 InChlKey
WNJMKSOJWRDLLM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)C)OCCNC2CCN(CC2)C(=O)C3=CC=NC=C3
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
