3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
4.5717 -3.1407 -0.8667 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.8634 1.4419 1.4527 S 0 0 0 0 0 0 0 0 0 0 0 0
2.0061 -0.6407 -0.6495 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2559 2.0018 -1.0700 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6823 -0.9768 0.5448 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1153 -2.2054 -0.5649 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3583 -0.2210 -0.5716 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4380 0.8717 -0.2278 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6363 0.0689 0.0799 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3473 0.4120 1.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9856 0.4716 -0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0179 1.4277 -0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4693 -1.1652 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6058 -0.8558 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3231 1.0583 -0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6995 -0.2683 -0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2650 -1.2253 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6085 -1.2056 0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3858 3.1024 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0673 -0.8547 0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0179 -1.6752 -0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4527 0.3227 1.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4748 4.0248 -0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3651 -1.3152 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8000 0.6824 1.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7562 -0.1366 0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6354 1.7073 -0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1458 0.8886 -0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1393 -0.4755 2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1710 0.9648 1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4711 -0.2857 -1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3203 2.4562 -0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3289 -1.6235 0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0129 -2.2631 -0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1359 -0.8123 1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4393 -2.2874 0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2457 -1.7774 0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6465 2.7316 0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4491 3.6662 -0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7184 0.9726 1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4268 3.4892 -0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2337 4.3940 -1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6052 4.8795 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1226 -1.9423 -0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1043 1.6009 1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8050 0.1439 0.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
3 16 1 0 0 0 0
3 18 1 0 0 0 0
4 15 1 0 0 0 0
4 19 1 0 0 0 0
5 13 1 0 0 0 0
5 37 1 0 0 0 0
6 13 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 31 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
14 17 2 0 0 0 0
14 33 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 34 1 0 0 0 0
18 20 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 23 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 24 2 0 0 0 0
22 25 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 26 1 0 0 0 0
24 44 1 0 0 0 0
25 26 2 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
4.2 InChl
InChI=1S/C19H20ClNO4S/c1-2-24-17-9-12(18-21-15(11-26-18)19(22)23)7-8-16(17)25-10-13-5-3-4-6-14(13)20/h3-9,15,18,21H,2,10-11H2,1H3,(H,22,23)
4.3 InChlKey
CSMLGTQGZUZHCO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=C(C=CC(=C1)C2NC(CS2)C(=O)O)OCC3=CC=CC=C3Cl
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
