3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
5.3421 -3.3237 -0.1721 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3331 1.9184 1.8156 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.3093 0.8019 -2.1721 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1319 1.0868 2.0801 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4610 0.3674 -0.2249 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2930 1.3006 -0.1261 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6401 -0.1599 -0.8752 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5018 -1.6644 -1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9025 0.1520 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5937 -2.4870 0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9921 -0.6735 1.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8632 -2.1674 0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8996 1.8504 -0.7884 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0947 1.7412 0.1725 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3568 0.8198 -0.9391 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6491 3.3074 -1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2509 1.3623 1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9121 0.4658 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2724 0.4895 0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3016 -0.7274 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0241 -0.6829 0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0532 -1.8998 -0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4144 -1.8776 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7312 0.3426 -1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5531 -1.8846 -1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3021 -1.9844 -1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7845 -0.0604 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9395 1.2189 0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7164 -2.2906 0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5738 -3.5547 -0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9511 -0.4766 1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2099 -0.3633 1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7373 -2.5072 0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8630 -2.7221 1.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0888 1.2929 -1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4111 0.3263 0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7759 2.5850 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1949 3.3729 -1.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4131 3.9464 -0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5291 3.7212 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7596 1.4130 0.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2453 -0.7925 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0838 -0.6507 0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5647 -2.8240 -0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 14 1 0 0 0 0
2 17 1 0 0 0 0
3 15 2 0 0 0 0
4 17 2 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
5 36 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 35 1 0 0 0 0
14 18 1 0 0 0 0
14 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 41 1 0 0 0 0
20 22 2 0 0 0 0
20 42 1 0 0 0 0
21 23 2 0 0 0 0
21 43 1 0 0 0 0
22 23 1 0 0 0 0
22 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,5S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide
4.2 InChl
InChI=1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21)/t11-,15+/m0/s1
4.3 InChlKey
XGWIJUOSCAQSSV-XHDPSFHLSA-N
4.4 Canonical SMILES
CC1C(SC(=O)N1C(=O)NC2CCCCC2)C3=CC=C(C=C3)Cl
4.5 lsomeric SMILES
C[C@H]1[C@@H](SC(=O)N1C(=O)NC2CCCCC2)C3=CC=C(C=C3)Cl
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
