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
-4.3535 -1.4310 2.5829 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.7712 0.5744 0.0784 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.5090 -0.8881 -0.1388 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7758 -2.6486 -0.2582 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2192 -0.1244 -0.3427 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8827 2.5373 0.0608 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1967 -0.3424 0.0886 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9534 2.0281 0.4214 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6325 -0.4087 0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4907 0.8458 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4128 -1.4940 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9739 -1.1210 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3810 -0.3011 -1.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2738 -0.5833 1.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0155 -2.0113 -0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4407 -1.7205 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9392 3.0719 0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7732 -0.3679 -0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2024 0.8271 -0.0203 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7198 -0.1135 -2.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8930 0.3800 -0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5999 4.4199 0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6659 -0.6500 1.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1680 -1.1646 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1426 -1.7126 1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1055 -1.4498 -1.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4156 -0.5424 0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5094 -1.4341 1.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4721 -1.1714 -1.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6452 2.1853 -0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5834 4.8110 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6996 -0.6682 2.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2162 -3.0711 -0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3849 3.1617 -0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2426 2.9113 1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3731 -0.2859 -1.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1237 0.8357 1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0578 -0.9565 -2.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1410 0.8157 -2.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4507 -0.0516 -3.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0188 0.2753 -1.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1165 1.1307 -0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8257 5.1919 0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1300 4.3942 1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1661 -0.7857 2.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6239 -1.9243 2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5729 -1.4550 -2.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4996 -0.5944 0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9773 -0.9727 -2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9121 2.9619 -0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8032 2.1681 -1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9934 5.8058 -0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4221 4.1102 -0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0916 4.8398 -1.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3056 -0.1556 -1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5225 1.8367 -0.1528 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-[(2R)-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-/m1/s1
4.3 InChlKey
LPAUOXUZGSBGDU-ULCCENQXSA-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
