3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 0 0 0 0 0 0999 V2000
7.3233 -0.6150 -0.4667 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5808 1.8154 0.6478 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6904 0.4561 -0.6075 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0384 -0.4830 0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3770 -0.8977 -0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0788 -1.5192 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3335 -1.1107 0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2942 0.1635 -1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5322 -1.9191 -0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8708 0.2458 0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4842 -0.1022 0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4790 1.1302 -1.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7225 -1.0347 -0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3480 0.1906 0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8255 1.3788 -0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0513 -1.3242 -0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2944 1.1523 0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0115 -0.3555 -0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6357 0.8741 0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1028 0.6978 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4575 0.6680 1.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9073 0.1088 -1.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6407 0.0366 1.5297 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0906 -0.5223 -0.7772 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0858 -1.2282 0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8893 2.7524 -0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4572 -0.5585 0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7524 0.3060 0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2548 -0.5043 -1.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2309 -1.9717 1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2112 -2.3349 -0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6060 -1.9788 0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1809 -1.4806 1.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4870 -0.6094 -1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4271 0.7388 -1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4822 -2.6629 0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5500 -2.4220 -1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4512 1.2103 0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6569 0.0559 1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3479 -0.6791 1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2877 0.6886 1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2256 1.9875 -0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6501 1.5167 -2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9664 1.7953 -1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6404 2.2429 0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3376 -2.2792 -0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0000 2.0977 1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8407 1.1406 1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6302 0.1291 -2.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9282 0.0115 2.5767 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7262 -0.9861 -1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1089 -1.3635 0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1104 -0.5909 1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6711 -2.2095 0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6636 3.4285 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2717 2.2388 -1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0046 3.3425 -0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3789 -1.0493 0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 25 1 0 0 0 0
2 19 1 0 0 0 0
2 26 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
3 15 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 28 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 29 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 11 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 12 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 13 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 14 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 14 1 0 0 0 0
13 16 2 0 0 0 0
14 17 2 0 0 0 0
15 20 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
17 19 1 0 0 0 0
17 47 1 0 0 0 0
18 19 2 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 48 1 0 0 0 0
22 24 2 0 0 0 0
22 49 1 0 0 0 0
23 27 2 0 0 0 0
23 50 1 0 0 0 0
24 27 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-benzyl-4-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidine
4.2 InChl
InChI=1S/C24H31NO2/c1-26-23-15-21-13-20(14-22(21)16-24(23)27-2)12-18-8-10-25(11-9-18)17-19-6-4-3-5-7-19/h3-7,15-16,18,20H,8-14,17H2,1-2H3
4.3 InChlKey
DUOWFFYJKGBOQB-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2CC(CC2=C1)CC3CCN(CC3)CC4=CC=CC=C4)OC
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
