3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
1.0235 -1.6328 -0.0454 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.7073 -1.8791 0.0511 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5580 2.8958 1.2984 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7749 0.2797 0.1681 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4428 3.0016 -0.9757 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1549 -0.0512 0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6723 0.2998 -1.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1034 -1.0092 0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0996 0.8388 -1.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5298 -0.4673 1.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0411 -0.1215 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7888 -0.6623 0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8994 0.1287 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2769 0.7150 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3550 -0.3471 0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0933 -1.6322 -0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6772 -1.2320 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7479 -2.2736 -0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6721 0.8495 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5758 0.0143 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5502 2.2850 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0914 0.8705 0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6402 -0.5877 -1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0176 1.0442 -1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7496 -1.1881 1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1230 -1.9878 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4607 1.0134 -2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1062 1.8091 -0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5610 0.4285 1.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1925 -1.2073 1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0389 0.3255 -0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1448 -1.0412 -0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4427 1.1581 -1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3715 1.5188 0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3397 0.0595 -0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3759 -0.5888 1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9014 -2.3521 -0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0998 -1.3943 -1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8438 -2.7729 0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4899 -3.0382 -0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0246 1.2626 0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4425 2.5453 -1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3622 4.0130 -0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 20 1 0 0 0 0
2 12 2 0 0 0 0
3 21 2 0 0 0 0
4 12 1 0 0 0 0
4 20 1 0 0 0 0
4 41 1 0 0 0 0
5 21 1 0 0 0 0
5 42 1 0 0 0 0
5 43 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
13 14 1 0 0 0 0
13 17 2 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(cyclohexanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
4.2 InChl
InChI=1S/C16H22N2O2S/c17-14(19)13-11-8-4-5-9-12(11)21-16(13)18-15(20)10-6-2-1-3-7-10/h10H,1-9H2,(H2,17,19)(H,18,20)
4.3 InChlKey
IZMYWEXQNFYSRZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(CC1)C(=O)NC2=C(C3=C(S2)CCCC3)C(=O)N
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
