3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 0 0 0 0 0 0999 V2000
-4.3743 0.5050 0.9395 S 0 0 0 0 0 0 0 0 0 0 0 0
5.9990 -0.1259 0.8010 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7911 1.6795 -2.4177 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6303 2.2970 0.4695 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2840 -0.0019 0.0960 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9795 2.7129 -0.3742 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0868 2.4412 0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3051 1.0311 1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6893 1.2949 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8489 -0.1630 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0596 3.4260 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4427 3.5715 0.9516 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0646 -1.1221 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7823 3.8211 -0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2863 3.9090 -0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4122 -1.1679 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4836 -2.1994 -0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1786 -2.2912 -0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2500 -3.3225 -1.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5974 -3.3684 -0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1913 1.6472 -1.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8875 0.4798 -0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3807 -0.2611 1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2283 -0.6980 -1.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9067 -1.6140 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0554 -1.0760 0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4166 -2.9122 -0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6931 -1.7940 1.8697 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0496 -3.6270 0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1853 -3.0718 1.5972 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5538 2.4721 1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3330 3.3819 -0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7176 1.0122 2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2218 0.8961 1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3386 1.3566 -1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7742 1.4312 -0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6571 -1.0712 0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3080 -0.2495 -0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2548 3.3471 2.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5299 4.3622 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8080 4.4215 1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9763 2.6938 1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3736 3.0141 -1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3099 4.7531 -0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4779 4.1111 -1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7147 4.7347 -0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4421 -2.1943 -1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2295 -2.3990 0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3174 2.6448 0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7989 -4.1601 -1.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1934 -4.2431 -1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5528 -1.0869 1.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0020 -0.3370 0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6809 0.6574 1.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0057 -0.9078 -2.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3179 -3.3605 -1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8038 -1.3673 2.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4367 -4.6223 0.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6790 -3.6353 2.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 26 1 0 0 0 0
2 16 1 0 0 0 0
2 23 1 0 0 0 0
3 21 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 13 1 0 0 0 0
6 15 1 0 0 0 0
6 21 1 0 0 0 0
6 49 1 0 0 0 0
7 9 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 14 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 16 1 0 0 0 0
13 17 2 0 0 0 0
14 15 1 0 0 0 0
14 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 18 2 0 0 0 0
17 19 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 48 1 0 0 0 0
19 20 2 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
21 22 1 0 0 0 0
22 24 2 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 25 1 0 0 0 0
24 55 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
26 28 2 0 0 0 0
27 29 1 0 0 0 0
27 56 1 0 0 0 0
28 30 1 0 0 0 0
28 57 1 0 0 0 0
29 30 2 0 0 0 0
29 58 1 0 0 0 0
30 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide
4.2 InChl
InChI=1S/C24H29N3O2S/c1-29-21-10-4-3-9-20(21)27-16-14-26(15-17-27)13-7-6-12-25-24(28)23-18-19-8-2-5-11-22(19)30-23/h2-5,8-11,18H,6-7,12-17H2,1H3,(H,25,28)
4.3 InChlKey
KFMBPIZMZUDONQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1N2CCN(CC2)CCCCNC(=O)C3=CC4=CC=CC=C4S3
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
