3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
-4.4211 -1.4856 2.4646 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.7244 0.5499 0.0314 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.5309 -1.0006 -0.2868 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7774 -2.6502 -0.2230 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0815 0.8356 1.1854 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9523 2.3821 -0.2046 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1613 -0.3339 0.0987 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8806 2.0375 0.3933 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5969 -0.3804 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4376 0.8461 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3957 -1.4981 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9519 -1.1443 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3651 -0.2787 -0.9987 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2178 -0.5291 1.3997 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0238 -2.0491 -0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4525 -1.7772 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8517 3.0683 0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7568 -0.3262 -0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2486 0.6935 -0.2271 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7258 -0.1180 -2.3398 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9212 0.2543 -0.8348 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4896 4.4286 0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6095 -0.5763 1.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1869 -1.2587 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1778 -1.7606 0.9979 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0973 -1.5341 -1.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3791 -0.4750 0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5482 -1.5006 0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4678 -1.2744 -1.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6988 2.0375 -0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4877 4.8177 -0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6280 -0.6090 2.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2235 -3.1068 -0.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3136 3.1374 -0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1421 2.9099 1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3717 -0.2484 -1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0123 -0.0780 -0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0789 -0.9726 -2.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1353 0.8033 -2.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4704 -0.0576 -3.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0212 0.1520 -1.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1546 1.0104 -0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7039 5.1911 0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0023 4.4234 1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0941 -0.6920 2.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6747 -1.9509 1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5465 -1.5465 -2.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4628 -0.5119 0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9573 -1.0970 -2.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9924 2.8318 -0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8133 2.0082 -1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8807 5.8206 -0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3365 4.1275 -0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0136 4.8262 -1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9350 1.1240 1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5900 1.6918 -0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
3 21 1 0 0 0 0
3 24 1 0 0 0 0
4 11 2 0 0 0 0
5 19 1 0 0 0 0
5 55 1 0 0 0 0
6 30 1 0 0 0 0
6 56 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 10 2 0 0 0 0
8 17 1 0 0 0 0
9 13 1 0 0 0 0
9 14 2 0 0 0 0
11 12 1 0 0 0 0
12 15 2 0 0 0 0
13 18 2 0 0 0 0
13 20 1 0 0 0 0
14 23 1 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 33 1 0 0 0 0
16 25 2 0 0 0 0
16 26 1 0 0 0 0
17 22 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 27 1 0 0 0 0
18 36 1 0 0 0 0
19 21 1 0 0 0 0
19 30 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 31 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 27 2 0 0 0 0
23 45 1 0 0 0 0
24 28 2 0 0 0 0
24 29 1 0 0 0 0
25 28 1 0 0 0 0
25 46 1 0 0 0 0
26 29 2 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5Z)-5-[[3-chloro-4-[(2S)-2,3-dihydroxypropoxy]phenyl]methylidene]-3-(2-methylphenyl)-2-propylimino-1,3-thiazolidin-4-one
4.2 InChl
InChI=1S/C23H25ClN2O4S/c1-3-10-25-23-26(19-7-5-4-6-15(19)2)22(29)21(31-23)12-16-8-9-20(18(24)11-16)30-14-17(28)13-27/h4-9,11-12,17,27-28H,3,10,13-14H2,1-2H3/b21-12-,25-23?/t17-/m0/s1
4.3 InChlKey
LPAUOXUZGSBGDU-KDFPNGMWSA-N
4.4 Canonical SMILES
CCCN=C1N(C(=O)C(=CC2=CC(=C(C=C2)OCC(CO)O)Cl)S1)C3=CC=CC=C3C
4.5 lsomeric SMILES
CCCN=C1N(C(=O)/C(=C/C2=CC(=C(C=C2)OC[C@H](CO)O)Cl)/S1)C3=CC=CC=C3C
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
