3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
1.1315 1.7188 0.1090 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2109 -2.8379 -1.2204 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6105 2.1763 0.1016 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8186 -0.0395 0.0167 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2166 -2.9320 1.0571 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7798 -1.2475 0.4962 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3180 0.0752 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1727 -0.8918 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2102 1.3818 0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8490 -0.1930 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9031 2.1311 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7462 1.1820 0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5622 -0.8096 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5416 0.1142 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3157 -2.2277 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8026 0.9660 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2109 0.4904 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1933 1.3043 -0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5208 -0.7551 0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5012 0.8326 -0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7398 -0.4386 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2788 -0.4107 -0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2972 0.3088 -1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3577 -1.3422 0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1577 -1.7045 -0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0639 2.0308 0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2585 1.1498 1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9842 2.6155 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7525 2.9186 0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1181 -1.0062 -0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3058 -2.4765 1.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0517 -3.9331 1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9806 2.2953 -0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8003 -1.4306 0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3082 1.4403 -0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7426 -0.8531 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 15 2 0 0 0 0
3 16 2 0 0 0 0
4 14 1 0 0 0 0
4 16 1 0 0 0 0
4 30 1 0 0 0 0
5 15 1 0 0 0 0
5 31 1 0 0 0 0
5 32 1 0 0 0 0
6 19 1 0 0 0 0
6 21 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
20 21 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide
4.2 InChl
InChI=1S/C15H15N3O2S/c16-13(19)12-10-5-1-2-6-11(10)21-15(12)18-14(20)9-4-3-7-17-8-9/h3-4,7-8H,1-2,5-6H2,(H2,16,19)(H,18,20)
4.3 InChlKey
VPZYTLSYUXWBNC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CN=CC=C3)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
