3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 68 0 0 0 0 0 0 0999 V2000
6.3198 0.3917 0.2326 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.4548 -2.6070 0.3853 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.6102 -0.0798 -1.2995 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.4535 2.4543 0.9861 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0089 3.0361 -0.1670 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3290 0.5160 0.0893 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0639 2.7726 -0.8440 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3592 -2.7219 -1.5061 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9837 -0.2476 1.7600 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3394 2.5017 1.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0344 2.6334 -1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4090 0.9727 1.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1260 1.1091 -1.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8924 4.4931 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5182 4.8984 0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6010 4.3520 -0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8747 -0.7706 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9765 4.7861 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0927 4.2097 -0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2521 -0.9782 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0042 -1.8608 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7595 -2.2758 0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5116 -3.1584 0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8892 -3.3658 0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7576 2.0012 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6038 0.5293 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7663 -1.7816 0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1584 -0.4790 0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9162 -1.6919 -0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0778 -3.0781 0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5270 -4.1721 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6953 -3.9359 -1.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9772 -3.3444 1.8865 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1029 -5.1085 -1.7334 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3005 2.9018 1.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5818 2.7842 1.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7871 3.0228 -2.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0139 3.0446 -0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7468 0.6209 2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4088 0.5568 0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2071 0.7037 -1.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9539 0.8512 -1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6872 4.9490 0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9894 4.9179 -1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3761 4.5673 1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4623 5.9941 0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5486 3.2581 -0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4625 4.7046 -1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0459 5.8801 0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1049 4.4571 1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9916 4.5474 -1.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0642 4.5511 -0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9279 -1.7208 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5082 2.3108 -1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8341 -4.0072 0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2666 -4.3841 0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7411 -5.1876 0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5639 -2.9012 2.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9797 -2.9493 1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0892 -4.4177 2.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4022 -0.9714 2.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2390 0.6932 2.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4870 -5.6996 -1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8941 -5.7442 -2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4665 -4.7846 -2.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 22 1 0 0 0 0
3 26 1 0 0 0 0
3 29 1 0 0 0 0
4 25 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 17 1 0 0 0 0
7 19 1 0 0 0 0
7 25 1 0 0 0 0
7 54 1 0 0 0 0
8 29 1 0 0 0 0
8 32 2 0 0 0 0
9 28 1 0 0 0 0
9 61 1 0 0 0 0
9 62 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 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 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 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 16 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 18 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 19 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
21 53 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
25 26 1 0 0 0 0
26 28 2 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
30 31 2 0 0 0 0
30 33 1 0 0 0 0
31 32 1 0 0 0 0
31 57 1 0 0 0 0
32 34 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-amino-N-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
4.2 InChl
InChI=1S/C25H31Cl2N5OS/c1-16-15-17(2)30-25-20(16)22(28)23(34-25)24(33)29-9-4-3-5-10-31-11-13-32(14-12-31)19-8-6-7-18(26)21(19)27/h6-8,15H,3-5,9-14,28H2,1-2H3,(H,29,33)
4.3 InChlKey
YEDOJNFKHXVFHD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=NC2=C1C(=C(S2)C(=O)NCCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl)N)C
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
