3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 0 0 0 0 0 0999 V2000
5.3036 -0.8397 -1.5242 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8240 0.1445 -2.0029 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7724 -1.6682 1.0775 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9230 -0.9763 1.0082 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5878 -0.0446 0.5722 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1188 -1.1610 -0.5273 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5147 -1.0183 -0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9631 -1.2022 2.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5894 0.0597 -0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0516 -0.1296 1.9366 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1386 -1.9744 1.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2528 -1.6923 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3799 -2.7231 0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8535 0.5262 0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5264 -2.4549 -0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7074 0.1261 -0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3127 1.5284 1.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7103 -0.0102 -1.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1691 -0.9096 0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5786 1.0624 -0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4609 0.5187 0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9665 0.7040 -0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5720 2.1061 1.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3989 1.6939 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6017 2.4017 -1.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4126 1.2856 0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5583 3.1983 -0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4549 2.6457 0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2150 -1.1971 -2.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7861 -0.8015 -1.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9474 -2.0060 -0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4161 -2.1951 1.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5247 -1.1678 3.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1286 1.0556 -0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0302 -0.0389 -1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8404 -0.3960 2.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6324 0.8400 2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2519 -2.9899 0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5637 -1.9328 2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6303 -0.6816 0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9060 -1.7448 -0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7651 -2.7168 1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9826 -3.7279 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2990 -3.2192 -0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1614 -2.5229 -1.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6947 1.8912 2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6631 0.4362 -1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9076 2.8798 1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3788 2.1453 -0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9123 2.8268 -1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1016 0.8613 1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6134 4.2593 -0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1885 3.2885 1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1355 -1.6330 -2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7314 -1.9764 -3.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4103 -0.3562 -3.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 29 1 0 0 0 0
2 18 2 0 0 0 0
3 19 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
6 15 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 15 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 22 2 0 0 0 0
17 23 1 0 0 0 0
17 46 1 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
20 21 1 0 0 0 0
20 25 2 0 0 0 0
21 26 2 0 0 0 0
22 24 1 0 0 0 0
22 47 1 0 0 0 0
23 24 2 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
25 27 1 0 0 0 0
25 50 1 0 0 0 0
26 28 1 0 0 0 0
26 51 1 0 0 0 0
27 28 2 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
4.2 InChl
InChI=1S/C23H27N3O3/c1-29-21-11-5-4-10-20(21)25-16-14-24(15-17-25)12-6-7-13-26-22(27)18-8-2-3-9-19(18)23(26)28/h2-5,8-11H,6-7,12-17H2,1H3
4.3 InChlKey
SJDOMIRMMUGQQK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1N2CCN(CC2)CCCCN3C(=O)C4=CC=CC=C4C3=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
