3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 0 0 0 0 0 0999 V2000
2.0621 -1.5076 0.4539 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.6572 -1.9469 0.9729 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0919 0.2283 0.4592 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9382 3.5015 -0.4383 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2155 0.1919 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0237 -1.2666 -0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9966 1.0566 -0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8122 -1.9159 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7102 0.3748 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6420 -0.9828 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4244 0.9861 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4397 0.0771 0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8743 -0.7536 0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2791 -0.2808 0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1559 2.3754 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1333 -0.2749 -0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4577 0.1894 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6746 0.1483 2.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7272 -0.7112 -1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8640 0.6256 1.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9771 0.6045 2.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3371 0.2038 -1.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6141 -0.6899 -2.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9166 -0.2332 -2.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1118 0.6110 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3801 0.2194 0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9254 -1.8477 -0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8866 -1.2955 -1.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0017 1.2600 -1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0767 2.0201 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0709 -2.1542 1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5684 -2.8573 -0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2533 1.1779 0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9916 0.1357 3.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7194 -1.0762 -1.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8774 0.9864 1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3041 0.9447 3.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3597 0.5566 -0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2877 -1.0301 -3.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6066 -0.2169 -3.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 13 2 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
3 33 1 0 0 0 0
4 15 3 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
13 14 1 0 0 0 0
14 16 1 0 0 0 0
14 18 2 0 0 0 0
16 17 1 0 0 0 0
16 19 2 0 0 0 0
17 20 1 0 0 0 0
17 22 2 0 0 0 0
18 21 1 0 0 0 0
18 34 1 0 0 0 0
19 23 1 0 0 0 0
19 35 1 0 0 0 0
20 21 2 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
22 24 1 0 0 0 0
22 38 1 0 0 0 0
23 24 2 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)naphthalene-1-carboxamide
4.2 InChl
InChI=1S/C20H16N2OS/c21-12-17-15-9-3-4-11-18(15)24-20(17)22-19(23)16-10-5-7-13-6-1-2-8-14(13)16/h1-2,5-8,10H,3-4,9,11H2,(H,22,23)
4.3 InChlKey
WQGDQGAFSDMBLA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CC=CC4=CC=CC=C43)C#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
