3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
2.3519 -2.0775 -0.2777 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.1805 0.3401 1.2430 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6343 -0.5160 0.3247 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1509 -1.2780 -0.1197 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2985 2.5535 0.2683 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4890 0.5287 -0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8962 -1.2507 0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6454 1.5275 -0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0987 -0.3100 0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9926 0.8252 -0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5155 1.1006 0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0721 1.5330 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9381 -0.0999 -0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4975 -1.4355 0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1461 0.3589 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0519 -1.3284 -0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6096 -0.9334 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7202 0.3977 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1621 -0.8571 -0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2134 -0.6653 0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9326 1.5868 0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4511 0.0820 -1.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5713 1.1122 -0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9928 -2.0055 0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9166 -1.7808 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5400 2.2676 -1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6061 2.0761 0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1621 0.1080 1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0231 -0.8729 0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8066 1.5423 -0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1020 0.4227 -1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1935 1.9436 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6043 0.8312 1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0469 2.0632 -0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7396 2.2362 0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9845 -0.3554 -0.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8752 0.1793 -1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5806 -2.1875 1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4489 -1.9584 -0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3346 -1.7814 0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2251 -2.0749 -1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2861 -2.2290 -0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 19 1 0 0 0 0
2 20 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 14 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
4 42 1 0 0 0 0
5 21 3 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 16 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 20 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
18 19 2 0 0 0 0
18 21 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)-2-piperidin-1-ylacetamide
4.2 InChl
InChI=1S/C16H21N3OS/c17-10-13-12-6-2-3-7-14(12)21-16(13)18-15(20)11-19-8-4-1-5-9-19/h1-9,11H2,(H,18,20)
4.3 InChlKey
XXURZILITLKWSP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(CC1)CC(=O)NC2=C(C3=C(S2)CCCC3)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
