3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
2.8104 0.6153 -2.5815 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.5142 1.6498 0.1453 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3225 -2.5472 -0.2518 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0380 -0.4657 0.5824 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3428 -2.5518 0.9275 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3339 -0.1013 -0.0328 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.8618 1.3022 -0.5294 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7378 1.9241 0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3731 1.3682 -0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3855 -0.7395 -0.8476 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7379 -0.1899 -0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9846 -0.6109 -0.4078 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8039 -0.9044 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0849 0.3318 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9434 -0.0498 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1470 -2.0006 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9496 0.9253 -0.8892 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2222 0.6020 1.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9517 1.7890 -0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2245 1.4656 1.8338 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0892 2.0592 0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -3.8713 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8204 1.6600 -1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8731 1.7173 1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7440 3.0146 0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3313 1.8921 0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1766 1.6851 -1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3925 -1.8256 -0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2092 -0.5612 -1.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9983 -0.7607 -1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8478 -1.9804 -0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5630 0.1469 2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6337 2.2596 -1.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3322 1.6752 2.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8696 2.7314 1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5583 -4.1862 -0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8229 -4.5628 -0.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6765 -3.8794 1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 7 1 0 0 0 0
2 15 1 0 0 0 0
3 16 1 0 0 0 0
3 22 1 0 0 0 0
4 15 2 0 0 0 0
5 16 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 2 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
14 17 1 0 0 0 0
14 18 2 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
18 32 1 0 0 0 0
19 21 1 0 0 0 0
19 33 1 0 0 0 0
20 21 2 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S)-2-(2-chlorophenyl)-2-(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate
4.2 InChl
InChI=1S/C16H16ClNO3S/c1-21-16(20)15(11-4-2-3-5-12(11)17)18-7-6-13-10(9-18)8-14(19)22-13/h2-5,8,13,15H,6-7,9H2,1H3/t13?,15-/m0/s1
4.3 InChlKey
JBSAZVIMJUOBNB-WUJWULDRSA-N
4.4 Canonical SMILES
COC(=O)C(C1=CC=CC=C1Cl)N2CCC3C(=CC(=O)S3)C2
4.5 lsomeric SMILES
COC(=O)[C@H](C1=CC=CC=C1Cl)N2CCC3C(=CC(=O)S3)C2
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
