3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 1 0 0 0 0 0999 V2000
2.6636 -0.1353 2.5947 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.5636 -1.6791 -0.2402 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4885 3.1176 0.4684 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3401 2.4545 -1.3638 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5004 0.1521 -0.0071 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.5779 -1.1901 0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6459 1.0009 0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7575 0.8081 0.3505 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7880 -1.9793 0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9350 0.2786 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9899 -1.0950 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9624 -0.0208 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2338 0.8585 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8219 2.1939 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2102 -0.0927 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8685 -0.4849 0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1560 -0.3180 -1.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9683 -1.2462 0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2558 -1.0794 -1.7812 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1620 -1.5435 -0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2979 -1.8116 0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6503 -1.1023 1.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5969 1.2570 1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6852 1.9343 -0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7240 0.9886 1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9686 -2.8523 0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5682 -2.3403 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4443 1.9182 0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2719 0.0680 -0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4616 0.0290 -2.1459 H 1 0 0 0 0 0 0 0 0 0 0 0
4.6838 -1.6153 1.2518 H 1 0 0 0 0 0 0 0 0 0 0 0
3.4061 -1.3117 -2.8314 H 1 0 0 0 0 0 0 0 0 0 0 0
5.0181 -2.1365 -1.1359 H 1 0 0 0 0 0 0 0 0 0 0 0
1.5188 3.9895 0.0201 H 0 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 1 0 0 0 0
3 34 1 0 0 0 0
4 14 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 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 33 1 0 0 0 0
M ISO 4 30 2 31 2 32 2 33 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)acetic acid
4.2 InChl
InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19)/i1D,2D,3D,4D
4.3 InChlKey
DCASRSISIKYPDD-RHQRLBAQSA-N
4.4 Canonical SMILES
C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])C(C(=O)O)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
