3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 0 0 0 0 0 0999 V2000
-3.5890 -3.1018 -0.6529 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.4085 0.5434 1.1378 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.6045 -2.3079 1.5593 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0718 -1.4583 -0.5275 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6980 -4.2514 0.7828 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7162 4.9129 2.1296 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2436 -2.0513 -0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3579 -3.6658 0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0776 -1.4910 0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1495 -3.5774 -0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4600 -2.1387 0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5319 -4.2248 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4281 -0.7051 -1.7351 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9385 -1.6452 0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4863 -3.7153 1.8802 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4890 0.4621 -1.9604 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2596 -1.0225 0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8248 1.2895 -0.8951 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9928 0.7041 -3.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4140 -1.5376 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6761 2.3742 -1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5055 -0.6141 0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0903 0.5815 0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8442 1.7888 -3.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1859 2.6238 -2.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0308 3.2404 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8660 -0.7396 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9896 1.6413 0.9877 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7606 0.3099 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3247 1.4870 0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2628 3.8843 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1408 3.4315 1.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5549 4.7028 1.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5277 4.2702 2.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7586 -1.8064 -1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8456 -3.9376 1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2174 -0.4122 0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6003 -1.6378 1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5806 -3.9271 0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6151 -3.9531 -1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0380 -1.8394 -0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9640 -1.7140 1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0536 -4.0497 -1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4183 -5.3112 -0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6167 -5.2626 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3699 -1.4157 -2.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4564 -0.3384 -1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3772 -4.3402 2.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9470 -3.7283 2.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8586 -2.7078 1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4301 1.0716 0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7320 0.0628 -4.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2352 1.9867 -4.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8281 3.4728 -2.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2318 -1.6517 -0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6572 2.5664 1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8020 0.2017 -0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0276 2.2978 0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0140 3.7571 -0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1529 2.9863 1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5054 5.2224 1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8670 4.4589 2.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 17 1 0 0 0 0
2 23 1 0 0 0 0
3 14 2 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 8 1 0 0 0 0
5 15 1 0 0 0 0
5 45 1 0 0 0 0
6 33 2 0 0 0 0
6 34 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 35 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 12 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 16 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 17 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
18 21 1 0 0 0 0
18 51 1 0 0 0 0
19 24 2 0 0 0 0
19 52 1 0 0 0 0
20 22 1 0 0 0 0
21 25 2 0 0 0 0
21 26 1 0 0 0 0
22 23 1 0 0 0 0
22 27 2 0 0 0 0
23 28 2 0 0 0 0
24 25 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
26 31 2 0 0 0 0
26 32 1 0 0 0 0
27 29 1 0 0 0 0
27 55 1 0 0 0 0
28 30 1 0 0 0 0
28 56 1 0 0 0 0
29 30 2 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
31 33 1 0 0 0 0
31 59 1 0 0 0 0
32 34 2 0 0 0 0
32 60 1 0 0 0 0
33 61 1 0 0 0 0
34 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-chloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
4.2 InChl
InChI=1S/C28H28ClN3OS/c1-30-22-9-11-23(12-10-22)32(28(33)27-26(29)24-7-2-3-8-25(24)34-27)18-19-5-4-6-21(17-19)20-13-15-31-16-14-20/h2-8,13-17,22-23,30H,9-12,18H2,1H3
4.3 InChlKey
VFSUUTYAEQOIMW-UHFFFAOYSA-N
4.4 Canonical SMILES
CNC1CCC(CC1)N(CC2=CC(=CC=C2)C3=CC=NC=C3)C(=O)C4=C(C5=CC=CC=C5S4)Cl
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
