3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
-4.5963 5.3012 0.1120 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.7155 -4.4595 0.7913 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.2987 -1.1183 -1.7246 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6665 1.4133 0.0305 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2783 0.5924 -1.5912 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9222 -2.4170 -0.4057 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3868 -0.1933 0.2076 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8275 0.2917 0.6907 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0468 -2.6604 0.7563 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0498 -3.5766 -1.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9725 -4.8366 -0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2484 -1.8760 0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5958 -1.2175 -0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8260 -1.5111 -0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8632 -1.5188 1.9388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0190 -0.7885 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0562 -0.7961 1.9225 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6341 -0.4310 0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9152 1.1210 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5933 2.0150 1.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7542 1.5126 -0.8556 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1138 3.3091 1.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2746 2.8066 -0.8781 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5541 0.7453 -0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9544 3.7048 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5230 1.9436 -0.9878 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6936 2.6443 -0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6258 -2.4038 1.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9834 -3.5398 -1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2245 -3.5341 -2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9213 -5.0248 0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7088 -5.7156 -1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3790 -1.7823 -1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4226 -1.7969 2.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8011 -0.3870 1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4083 -0.5433 -1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5246 -0.5241 2.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2206 0.5184 1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9389 1.7189 2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0516 0.8821 -1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8555 3.9985 1.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9285 3.1026 -1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9616 2.6565 -1.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8877 1.1261 -1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2542 1.9481 0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3436 3.4529 0.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3699 3.0624 -1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 9 1 0 0 0 0
2 11 1 0 0 0 0
3 13 2 0 0 0 0
4 24 1 0 0 0 0
4 26 1 0 0 0 0
5 24 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
7 35 1 0 0 0 0
8 18 1 0 0 0 0
8 24 1 0 0 0 0
8 38 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
15 17 2 0 0 0 0
15 34 1 0 0 0 0
16 18 2 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
17 37 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 39 1 0 0 0 0
21 23 2 0 0 0 0
21 40 1 0 0 0 0
22 25 2 0 0 0 0
22 41 1 0 0 0 0
23 25 1 0 0 0 0
23 42 1 0 0 0 0
26 27 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl N-[4-[3-[(4-chlorophenyl)carbamoyl]-1,3-thiazolidin-2-yl]phenyl]carbamate
4.2 InChl
InChI=1S/C19H20ClN3O3S/c1-2-26-19(25)22-16-7-3-13(4-8-16)17-23(11-12-27-17)18(24)21-15-9-5-14(20)6-10-15/h3-10,17H,2,11-12H2,1H3,(H,21,24)(H,22,25)
4.3 InChlKey
CVLYCSIGZJKOAV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)NC1=CC=C(C=C1)C2N(CCS2)C(=O)NC3=CC=C(C=C3)Cl
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
