3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 1 0 0 0 0 0999 V2000
-2.6693 0.1770 -2.6055 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.5578 1.6803 0.2712 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.2868 -2.4076 1.3808 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4973 -0.1506 -0.0057 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.4260 -3.1268 -0.4786 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5728 1.2057 -0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6439 -0.9881 -0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7595 -0.8001 -0.3782 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7821 1.9840 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9321 -0.2703 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9851 1.1002 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9740 0.0110 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2315 -0.8511 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7803 -2.1730 0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2064 0.0963 0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8823 0.4871 -0.9209 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1728 0.2777 1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9896 1.2303 -0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2801 1.0210 1.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1885 1.4972 0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6439 1.1435 -1.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3048 1.8192 -0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6902 -1.9373 0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5952 -1.2160 -1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7348 -0.9741 -1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5620 2.3219 0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9615 2.8712 -0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4434 -1.9087 -0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2683 -0.0658 0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4766 -0.0756 2.1345 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.7066 1.6087 -1.2359 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.4341 1.2303 2.8427 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.8425 -2.9177 -1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5116 -4.0826 -0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0503 2.0762 1.1616 H 1 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 11 1 0 0 0 0
2 15 1 0 0 0 0
3 14 2 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 14 1 0 0 0 0
5 33 1 0 0 0 0
5 34 1 0 0 0 0
6 9 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 10 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 12 1 0 0 0 0
8 14 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 11 2 0 0 0 0
10 13 1 0 0 0 0
12 16 1 0 0 0 0
12 17 2 0 0 0 0
13 15 2 0 0 0 0
13 28 1 0 0 0 0
15 29 1 0 0 0 0
16 18 2 0 0 0 0
17 19 1 0 0 0 0
17 30 1 0 0 0 0
18 20 1 0 0 0 0
18 31 1 0 0 0 0
19 20 2 0 0 0 0
19 32 1 0 0 0 0
20 35 1 0 0 0 0
M ISO 4 30 2 31 2 32 2 35 2
4. 国际命名与标识
4.1 IUPAC Name
2-(2-chloro-3,4,5,6-tetradeuteriophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide
4.2 InChl
InChI=1S/C15H15ClN2OS/c16-12-4-2-1-3-11(12)14(15(17)19)18-7-5-13-10(9-18)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H2,17,19)/i1D,2D,3D,4D
4.3 InChlKey
SRKXAUBVRPEIQR-RHQRLBAQSA-N
4.4 Canonical SMILES
C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)N
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])C(C(=O)N)N2CCC3=C(C2)C=CS3)Cl)[2H])[2H]
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
